6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one

C30H35N3O3 — CID 166814282

IUPAC6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one
SMILESCn1c(C(=O)N2C[C@H]3CC45CCC2C3C42CCN(C3CCC3)C5Cc3ccc(O)cc32)cccc1=O
InChIInChI=1S/C30H35N3O3/c1-31-24(6-3-7-26(31)35)28(36)33-17-19-16-29-11-10-23(33)27(19)30(29)12-13-32(20-4-2-5-20)25(29)14-18-8-9-21(34)15-22(18)30/h3,6-9,15,19-20,23,25,27,34H,2,4-5,10-14,16-17H2,1H3/t19-,23?,25?,27?,29?,30?/m1/s1
InChIKeyVCCRBPBWHWPVKQ-RFJYMUJXSA-N
MW485.63 g/mol
LogP3.45
Rot. Bonds2

About 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one

6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one (PubChem CID 166814282) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one
PubChem CID166814282
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one
SMILESCn1c(C(=O)N2C[C@H]3CC45CCC2C3C42CCN(C3CCC3)C5Cc3ccc(O)cc32)cccc1=O
InChIInChI=1S/C30H35N3O3/c1-31-24(6-3-7-26(31)35)28(36)33-17-19-16-29-11-10-23(33)27(19)30(29)12-13-32(20-4-2-5-20)25(29)14-18-8-9-21(34)15-22(18)30/h3,6-9,15,19-20,23,25,27,34H,2,4-5,10-14,16-17H2,1H3/t19-,23?,25?,27?,29?,30?/m1/s1
InChIKeyVCCRBPBWHWPVKQ-RFJYMUJXSA-N
XLogP3.45
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one (CID 166814282) is 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one is Cn1c(C(=O)N2C[C@H]3CC45CCC2C3C42CCN(C3CCC3)C5Cc3ccc(O)cc32)cccc1=O.
What is the InChIKey of 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one?
The InChIKey is VCCRBPBWHWPVKQ-RFJYMUJXSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-31-24(6-3-7-26(31)35)28(36)33-17-19-16-29-11-10-23(33)27(19)30(29)12-13-32(20-4-2-5-20)25(29)14-18-8-9-21(34)15-22(18)30/h3,6-9,15,19-20,23,25,27,34H,2,4-5,10-14,16-17H2,1H3/t19-,23?,25?,27?,29?,30?/m1/s1.
What are the key properties of 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one?
6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one has a molecular weight of 485.63 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-20-cyclobutyl-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 166814282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).