(4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C27H37N3O4 — CID 133079616

IUPAC(4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCCN1CCCCCCN(C(=O)c2cccc(OC)n2)[C@@H](C(C)C)COc2ccccc2C1=O
InChIInChI=1S/C27H37N3O4/c1-5-29-17-10-6-7-11-18-30(27(32)22-14-12-16-25(28-22)33-4)23(20(2)3)19-34-24-15-9-8-13-21(24)26(29)31/h8-9,12-16,20,23H,5-7,10-11,17-19H2,1-4H3/t23-/m1/s1
InChIKeyVAAFSNHVNSNWQI-HSZRJFAPSA-N
MW467.61 g/mol
LogP4.67
Rot. Bonds4

About (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133079616) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

Compound Name(4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
PubChem CID133079616
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name(4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCCN1CCCCCCN(C(=O)c2cccc(OC)n2)[C@@H](C(C)C)COc2ccccc2C1=O
InChIInChI=1S/C27H37N3O4/c1-5-29-17-10-6-7-11-18-30(27(32)22-14-12-16-25(28-22)33-4)23(20(2)3)19-34-24-15-9-8-13-21(24)26(29)31/h8-9,12-16,20,23H,5-7,10-11,17-19H2,1-4H3/t23-/m1/s1
InChIKeyVAAFSNHVNSNWQI-HSZRJFAPSA-N
XLogP4.67
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078936
(4S)-5-(2-cyclopropylacetyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078208
(4S)-10-ethyl-5-(4-methylbenzoyl)-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070123
(4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077856
(4S)-12-ethyl-5-(2-methoxyacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077872
(4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079641
(4S)-12-ethyl-4-(2-methylpropyl)-5-(1-propylpyrazole-3-carbonyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078455
(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994510
(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079635
(4S)-5-(3-cyclopentylpropanoyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079405
(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077891
(4S)-5-(2-cyclopentylacetyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079325

Frequently Asked Questions

What is the IUPAC name of (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The IUPAC name of (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133079616) is (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.
What is the SMILES notation for (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The canonical SMILES for (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CCN1CCCCCCN(C(=O)c2cccc(OC)n2)[C@@H](C(C)C)COc2ccccc2C1=O.
What is the InChIKey of (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The InChIKey is VAAFSNHVNSNWQI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-5-29-17-10-6-7-11-18-30(27(32)22-14-12-16-25(28-22)33-4)23(20(2)3)19-34-24-15-9-8-13-21(24)26(29)31/h8-9,12-16,20,23H,5-7,10-11,17-19H2,1-4H3/t23-/m1/s1.
What are the key properties of (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
(4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 467.61 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133079616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).