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

C25H30N6O2 — CID 171441649

IUPACN-[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
SMILESCc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)C(C)N1CCCC1=O
InChIInChI=1S/C25H30N6O2/c1-13-8-17-18(10-20(13)30(4)24(33)14(2)31-7-5-6-21(31)32)27-23(26-17)22-16-9-15-11-25(15,3)12-19(16)28-29-22/h8,10,14-15H,5-7,9,11-12H2,1-4H3,(H,26,27)(H,28,29)/t14?,15-,25-/m1/s1
InChIKeyKDQFXQSUNDDOGJ-VMFUGGNXSA-N
MW446.56 g/mol
LogP3.36
Rot. Bonds4

About 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

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 (PubChem CID 171441649) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171441649
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC NameN-[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
SMILESCc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)C(C)N1CCCC1=O
InChIInChI=1S/C25H30N6O2/c1-13-8-17-18(10-20(13)30(4)24(33)14(2)31-7-5-6-21(31)32)27-23(26-17)22-16-9-15-11-25(15,3)12-19(16)28-29-22/h8,10,14-15H,5-7,9,11-12H2,1-4H3,(H,26,27)(H,28,29)/t14?,15-,25-/m1/s1
InChIKeyKDQFXQSUNDDOGJ-VMFUGGNXSA-N
XLogP3.36
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)C(C)N1CCCC1=O.
What is the InChIKey of 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?
The InChIKey is KDQFXQSUNDDOGJ-VMFUGGNXSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-13-8-17-18(10-20(13)30(4)24(33)14(2)31-7-5-6-21(31)32)27-23(26-17)22-16-9-15-11-25(15,3)12-19(16)28-29-22/h8,10,14-15H,5-7,9,11-12H2,1-4H3,(H,26,27)(H,28,29)/t14?,15-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.56 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171441649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).