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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESO=C1CCCN1c1ccc(-c2cnc(Cc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)cc2OC2CCC2)cc1
InChIInChI=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
InChIKeyUDIFVUYXMUILHN-QHCPKHFHSA-N
MW510.59 g/mol
LogP4.68
Rot. Bonds6

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 CID161060499
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
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
SMILESO=C1CCCN1c1ccc(-c2cnc(Cc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)cc2OC2CCC2)cc1
InChIInChI=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
InChIKeyUDIFVUYXMUILHN-QHCPKHFHSA-N
XLogP4.68
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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).

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