(6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

C30H30N4O4 — CID 161060499

About (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

(6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (PubChem CID 161060499) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.

Molecular Properties

• Compound Name: (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
• PubChem CID: 161060499
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
• SMILES: O=C1CCCN1c1ccc(-c2cnc(Cc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)cc2OC2CCC2)cc1
• InChI: InChI=1S/C30H30N4O4/c35-28-5-2-12-33(28)22-8-6-20(7-9-22)25-17-31-21(15-27(25)38-24-3-1-4-24)13-19-14-26-30(32-16-19)37-18-23-10-11-29(36)34(23)26/h6-9,14-17,23-24H,1-5,10-13,18H2/t23-/m0/s1
• InChIKey: UDIFVUYXMUILHN-QHCPKHFHSA-N
• XLogP: 4.68
• TPSA: 84.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?

The IUPAC name of (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (CID 161060499) is (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.

What is the SMILES notation for (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?

The canonical SMILES for (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is O=C1CCCN1c1ccc(-c2cnc(Cc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)cc2OC2CCC2)cc1.

What is the InChIKey of (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?

The InChIKey is UDIFVUYXMUILHN-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30N4O4/c35-28-5-2-12-33(28)22-8-6-20(7-9-22)25-17-31-21(15-27(25)38-24-3-1-4-24)13-19-14-26-30(32-16-19)37-18-23-10-11-29(36)34(23)26/h6-9,14-17,23-24H,1-5,10-13,18H2/t23-/m0/s1.

What are the key properties of (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?

(6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one has a molecular weight of 510.59 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is sourced from PubChem (CID 161060499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).