1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile

C30H29ClN6O2S — CID 164871963

About 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile

1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 164871963) has the molecular formula C30H29ClN6O2S and a molecular weight of 573.12 g/mol. Its IUPAC name is 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 164871963
• Molecular Formula: C30H29ClN6O2S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.18
• IUPAC Name: 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(Cn2ccc(=O)n(Cc3cc4nccc(-c5cc(Cl)cc6c5N([C@H]5CCNC5)CCC6)c4s3)c2=O)CC1
• InChI: InChI=1S/C30H29ClN6O2S/c31-20-12-19-2-1-10-36(21-3-8-33-15-21)27(19)24(13-20)23-4-9-34-25-14-22(40-28(23)25)16-37-26(38)5-11-35(29(37)39)18-30(17-32)6-7-30/h4-5,9,11-14,21,33H,1-3,6-8,10,15-16,18H2/t21-/m0/s1
• InChIKey: MMNOKBVKQICSOQ-NRFANRHFSA-N
• XLogP: 4.41
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile (CID 164871963) is 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile is N#CC1(Cn2ccc(=O)n(Cc3cc4nccc(-c5cc(Cl)cc6c5N([C@H]5CCNC5)CCC6)c4s3)c2=O)CC1.

What is the InChIKey of 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The InChIKey is MMNOKBVKQICSOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29ClN6O2S/c31-20-12-19-2-1-10-36(21-3-8-33-15-21)27(19)24(13-20)23-4-9-34-25-14-22(40-28(23)25)16-37-26(38)5-11-35(29(37)39)18-30(17-32)6-7-30/h4-5,9,11-14,21,33H,1-3,6-8,10,15-16,18H2/t21-/m0/s1.

What are the key properties of 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 573.12 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164871963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).