(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide

C44H56N12O3 — CID 160627048

IUPAC(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide
SMILESCc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)N.Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)NCCO
InChIInChI=1S/C23H30N6O2.C21H26N6O/c1-12-7-16-17(9-19(12)29(4)22(31)13(2)24-5-6-30)26-21(25-16)20-15-8-14-10-23(14,3)11-18(15)27-28-20;1-10-5-14-15(7-17(10)27(4)20(28)11(2)22)24-19(23-14)18-13-6-12-8-21(12,3)9-16(13)25-26-18/h7,9,13-14,24,30H,5-6,8,10-11H2,1-4H3,(H,25,26)(H,27,28);5,7,11-12H,6,8-9,22H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,23+;11-,12+,21+/m00/s1
InChIKeyRHLDBLMGXUKOQU-CBYNEYIGSA-N
MW801.01 g/mol
LogP5.02
Rot. Bonds9

About (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide

(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide (PubChem CID 160627048) has the molecular formula C44H56N12O3 and a molecular weight of 801.01 g/mol. Its IUPAC name is (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide
PubChem CID160627048
Molecular FormulaC44H56N12O3
Molecular Weight801.01 g/mol
Exact Mass800.46
IUPAC Name(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide
SMILESCc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)N.Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)NCCO
InChIInChI=1S/C23H30N6O2.C21H26N6O/c1-12-7-16-17(9-19(12)29(4)22(31)13(2)24-5-6-30)26-21(25-16)20-15-8-14-10-23(14,3)11-18(15)27-28-20;1-10-5-14-15(7-17(10)27(4)20(28)11(2)22)24-19(23-14)18-13-6-12-8-21(12,3)9-16(13)25-26-18/h7,9,13-14,24,30H,5-6,8,10-11H2,1-4H3,(H,25,26)(H,27,28);5,7,11-12H,6,8-9,22H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,23+;11-,12+,21+/m00/s1
InChIKeyRHLDBLMGXUKOQU-CBYNEYIGSA-N
XLogP5.02
TPSA213.62 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 55.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide with MolForge

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Related Compounds

N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide
CID 171441656
N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
CID 171441649
(3R)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methyloxolane-3-carboxamide
CID 171441647
N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-5-fluoro-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
CID 174225209
(2R)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-ethyl-2-morpholin-4-ylpropanamide
CID 171431458
N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-2-cyclohexyl-N-methylacetamide
CID 171431412
(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]propanamide
CID 167127048
N-[2-[(5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
CID 164532284
N-methyl-N-[6-methyl-2-(8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl)-1H-benzimidazol-5-yl]-2-(2-oxo-1,3-oxazinan-3-yl)acetamide
CID 167119483
N-[2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methyl-2-[(2R)-2-methylmorpholin-4-yl]acetamide
CID 174110945
N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6-methoxy-3H-benzimidazol-5-yl]-N-methylacetamide
CID 171441686
7,7-dimethyl-5-propan-2-yl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 135526520

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide?
The IUPAC name of (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide (CID 160627048) is (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide?
The canonical SMILES for (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide is Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)N.Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)NCCO.
What is the InChIKey of (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide?
The InChIKey is RHLDBLMGXUKOQU-CBYNEYIGSA-N. The full InChI is InChI=1S/C23H30N6O2.C21H26N6O/c1-12-7-16-17(9-19(12)29(4)22(31)13(2)24-5-6-30)26-21(25-16)20-15-8-14-10-23(14,3)11-18(15)27-28-20;1-10-5-14-15(7-17(10)27(4)20(28)11(2)22)24-19(23-14)18-13-6-12-8-21(12,3)9-16(13)25-26-18/h7,9,13-14,24,30H,5-6,8,10-11H2,1-4H3,(H,25,26)(H,27,28);5,7,11-12H,6,8-9,22H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,23+;11-,12+,21+/m00/s1.
What are the key properties of (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide?
(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide has a molecular weight of 801.01 g/mol, XLogP of 5.02, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-amino-N-methylpropanamide;(2S)-N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-2-(2-hydroxyethylamino)-N-methylpropanamide is sourced from PubChem (CID 160627048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).