6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate

6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 158230255) has the molecular formula C68H68ClN13O6S2 and a molecular weight of 1262.96 g/mol. Its IUPAC name is 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID	158230255
Molecular Formula	C68H68ClN13O6S2
Molecular Weight	1262.96 g/mol
Exact Mass	1261.45
IUPAC Name	6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
SMILES	CC1Cc2ncnc(-c3cccc(S(C)(=O)=O)c3)c2CN1c1ccnc2c1C=CC2.COC(=O)N1CCCC(c2ncnc3c2CN(c2cc(Cl)nc4c2C=CC4)[C@H](C)C3)C1.CS(=O)(=O)c1cccc(-c2ncnc3c2CN(c2ccnc4c2C=CC4)CC3)c1
InChI	InChI=1S/C23H26ClN5O2.C23H22N4O2S.C22H20N4O2S/c1-14-9-19-17(12-29(14)20-10-21(24)27-18-7-3-6-16(18)20)22(26-13-25-19)15-5-4-8-28(11-15)23(30)31-2;1-15-11-21-19(13-27(15)22-9-10-24-20-8-4-7-18(20)22)23(26-14-25-21)16-5-3-6-17(12-16)30(2,28)29;1-29(27,28)16-5-2-4-15(12-16)22-18-13-26(11-9-20(18)24-14-25-22)21-8-10-23-19-7-3-6-17(19)21/h3,6,10,13-15H,4-5,7-9,11-12H2,1-2H3;3-7,9-10,12,14-15H,8,11,13H2,1-2H3;2-6,8,10,12,14H,7,9,11,13H2,1H3/t14-,15?;;/m1../s1
InChIKey	GEHGCILVWJZACK-VGXHFGMQSA-N
XLogP	10.53
TPSA	223.55 Å²
H-Bond Donors
H-Bond Acceptors	18
Rotatable Bonds	8
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.96
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate (CID 158230255) is 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate is CC1Cc2ncnc(-c3cccc(S(C)(=O)=O)c3)c2CN1c1ccnc2c1C=CC2.COC(=O)N1CCCC(c2ncnc3c2CN(c2cc(Cl)nc4c2C=CC4)[C@H](C)C3)C1.CS(=O)(=O)c1cccc(-c2ncnc3c2CN(c2ccnc4c2C=CC4)CC3)c1.

What is the InChIKey of 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?

The InChIKey is GEHGCILVWJZACK-VGXHFGMQSA-N. The full InChI is InChI=1S/C23H26ClN5O2.C23H22N4O2S.C22H20N4O2S/c1-14-9-19-17(12-29(14)20-10-21(24)27-18-7-3-6-16(18)20)22(26-13-25-19)15-5-4-8-28(11-15)23(30)31-2;1-15-11-21-19(13-27(15)22-9-10-24-20-8-4-7-18(20)22)23(26-14-25-21)16-5-3-6-17(12-16)30(2,28)29;1-29(27,28)16-5-2-4-15(12-16)22-18-13-26(11-9-20(18)24-14-25-22)21-8-10-23-19-7-3-6-17(19)21/h3,6,10,13-15H,4-5,7-9,11-12H2,1-2H3;3-7,9-10,12,14-15H,8,11,13H2,1-2H3;2-6,8,10,12,14H,7,9,11,13H2,1H3/t14-,15?;;/m1../s1.

What are the key properties of 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?

Where does this data come from?

All data for 6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158230255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).