5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C27H31ClN8O — CID 174154569

IUPAC5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(C)C(=O)c1nn2c(c1C#N)CN(c1nc(Cl)nc3c1CN(C)[C@@]1(CCC4C=CC=CC41)C3)CCC2
InChIInChI=1S/C27H31ClN8O/c1-33(2)25(37)23-18(14-29)22-16-35(11-6-12-36(22)32-23)24-19-15-34(3)27(13-21(19)30-26(28)31-24)10-9-17-7-4-5-8-20(17)27/h4-5,7-8,17,20H,6,9-13,15-16H2,1-3H3/t17?,20?,27-/m0/s1
InChIKeyAHJGAIHZHSQQGW-GJYYTEAASA-N
MW519.05 g/mol
LogP3.19
Rot. Bonds2

About 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 174154569) has the molecular formula C27H31ClN8O and a molecular weight of 519.05 g/mol. Its IUPAC name is 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID174154569
Molecular FormulaC27H31ClN8O
Molecular Weight519.05 g/mol
Exact Mass518.23
IUPAC Name5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(C)C(=O)c1nn2c(c1C#N)CN(c1nc(Cl)nc3c1CN(C)[C@@]1(CCC4C=CC=CC41)C3)CCC2
InChIInChI=1S/C27H31ClN8O/c1-33(2)25(37)23-18(14-29)22-16-35(11-6-12-36(22)32-23)24-19-15-34(3)27(13-21(19)30-26(28)31-24)10-9-17-7-4-5-8-20(17)27/h4-5,7-8,17,20H,6,9-13,15-16H2,1-3H3/t17?,20?,27-/m0/s1
InChIKeyAHJGAIHZHSQQGW-GJYYTEAASA-N
XLogP3.19
TPSA94.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 174154569) is 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(C)C(=O)c1nn2c(c1C#N)CN(c1nc(Cl)nc3c1CN(C)[C@@]1(CCC4C=CC=CC41)C3)CCC2.
What is the InChIKey of 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is AHJGAIHZHSQQGW-GJYYTEAASA-N. The full InChI is InChI=1S/C27H31ClN8O/c1-33(2)25(37)23-18(14-29)22-16-35(11-6-12-36(22)32-23)24-19-15-34(3)27(13-21(19)30-26(28)31-24)10-9-17-7-4-5-8-20(17)27/h4-5,7-8,17,20H,6,9-13,15-16H2,1-3H3/t17?,20?,27-/m0/s1.
What are the key properties of 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2'-chloro-6'-methylspiro[1,2,3a,7a-tetrahydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-cyano-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 174154569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).