12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C22H21ClN8 — CID 162728639

IUPAC12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC6CNC(C6)C5)n5ccnc5c34)ccc2n1
InChIInChI=1S/C22H21ClN8/c1-29-11-16-17(28-29)3-2-14(19(16)23)15-8-26-20-18(15)21-24-4-5-31(21)22(27-20)30-9-12-6-13(10-30)25-7-12/h2-5,8,11-13,25-26H,6-7,9-10H2,1H3
InChIKeyDMATVRSBJRLDRT-UHFFFAOYSA-N
MW432.92 g/mol
LogP3.22
Rot. Bonds2

About 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 162728639) has the molecular formula C22H21ClN8 and a molecular weight of 432.92 g/mol. Its IUPAC name is 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID162728639
Molecular FormulaC22H21ClN8
Molecular Weight432.92 g/mol
Exact Mass432.16
IUPAC Name12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC6CNC(C6)C5)n5ccnc5c34)ccc2n1
InChIInChI=1S/C22H21ClN8/c1-29-11-16-17(28-29)3-2-14(19(16)23)15-8-26-20-18(15)21-24-4-5-31(21)22(27-20)30-9-12-6-13(10-30)25-7-12/h2-5,8,11-13,25-26H,6-7,9-10H2,1H3
InChIKeyDMATVRSBJRLDRT-UHFFFAOYSA-N
XLogP3.22
TPSA79.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

(1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 175930887
(1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 162728652
2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307684
2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307818
2-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307768
2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307996
5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307729
2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307816
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307861
3-chloro-N-methyl-4-[7-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]pyridin-2-amine
CID 166973980
(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine
CID 155673133
2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
CID 166070605

Frequently Asked Questions

What is the IUPAC name of 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 162728639) is 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC6CNC(C6)C5)n5ccnc5c34)ccc2n1.
What is the InChIKey of 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is DMATVRSBJRLDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8/c1-29-11-16-17(28-29)3-2-14(19(16)23)15-8-26-20-18(15)21-24-4-5-31(21)22(27-20)30-9-12-6-13(10-30)25-7-12/h2-5,8,11-13,25-26H,6-7,9-10H2,1H3.
What are the key properties of 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 432.92 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 162728639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).