(3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one

C31H45N3O4 — CID 133077826

IUPAC(3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCCCN1CCCCCCCN(C(=O)c2cc(CC(C)C)no2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C31H45N3O4/c1-4-18-33-19-12-6-5-7-13-20-34(31(36)29-22-24(32-38-29)21-23(2)3)26-15-9-11-17-28(26)37-27-16-10-8-14-25(27)30(33)35/h8,10,14,16,22-23,26,28H,4-7,9,11-13,15,17-21H2,1-3H3/t26-,28+/m1/s1
InChIKeyCZJJEECEWHHJRQ-IAPPQJPRSA-N
MW523.72 g/mol
LogP6.52
Rot. Bonds5

About (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one

(3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (PubChem CID 133077826) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
PubChem CID133077826
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Name(3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCCCN1CCCCCCCN(C(=O)c2cc(CC(C)C)no2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C31H45N3O4/c1-4-18-33-19-12-6-5-7-13-20-34(31(36)29-22-24(32-38-29)21-23(2)3)26-15-9-11-17-28(26)37-27-16-10-8-14-25(27)30(33)35/h8,10,14,16,22-23,26,28H,4-7,9,11-13,15,17-21H2,1-3H3/t26-,28+/m1/s1
InChIKeyCZJJEECEWHHJRQ-IAPPQJPRSA-N
XLogP6.52
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one with MolForge

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Related Compounds

(3S,8R)-16-propyl-9-(pyrimidine-2-carbonyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078085
(3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133079540
(3S,8R)-16-propyl-9-(pyrimidine-4-carbonyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078279
(3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078317
(3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133078218
(3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070016
(3S,8R)-9-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133079530
(3S,8R)-9-pentanoyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133066964
(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077963
(3S,8R)-9-(2-imidazol-1-ylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078301
(3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 155994250
(3S,8R)-9-(2,6-difluorobenzoyl)-14-ethyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069847

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (CID 133077826) is (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.
What is the SMILES notation for (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is CCCN1CCCCCCCN(C(=O)c2cc(CC(C)C)no2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The InChIKey is CZJJEECEWHHJRQ-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-4-18-33-19-12-6-5-7-13-20-34(31(36)29-22-24(32-38-29)21-23(2)3)26-15-9-11-17-28(26)37-27-16-10-8-14-25(27)30(33)35/h8,10,14,16,22-23,26,28H,4-7,9,11-13,15,17-21H2,1-3H3/t26-,28+/m1/s1.
What are the key properties of (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
(3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one has a molecular weight of 523.72 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 133077826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).