(1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one

C29H35N3O3 — CID 90231381

IUPAC(1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCCC4)cc3CC1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C29H35N3O3/c1-17-4-7-21(33)12-23(17)29-13-20-16-32(15-18-5-6-18)26(20)24(29)11-19-10-22(27(34)30-25(19)14-29)28(35)31-8-2-3-9-31/h4,7,10,12,18,20,24,26,33H,2-3,5-6,8-9,11,13-16H2,1H3,(H,30,34)/t20?,24?,26-,29-/m1/s1
InChIKeyKSUBYKKPDOQCJB-KANRWUJMSA-N
MW473.62 g/mol
LogP3.39
Rot. Bonds4

About (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one

(1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one (PubChem CID 90231381) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one.

Molecular Properties

Compound Name(1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
PubChem CID90231381
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCCC4)cc3CC1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C29H35N3O3/c1-17-4-7-21(33)12-23(17)29-13-20-16-32(15-18-5-6-18)26(20)24(29)11-19-10-22(27(34)30-25(19)14-29)28(35)31-8-2-3-9-31/h4,7,10,12,18,20,24,26,33H,2-3,5-6,8-9,11,13-16H2,1H3,(H,30,34)/t20?,24?,26-,29-/m1/s1
InChIKeyKSUBYKKPDOQCJB-KANRWUJMSA-N
XLogP3.39
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The IUPAC name of (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one (CID 90231381) is (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one.
What is the SMILES notation for (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The canonical SMILES for (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCCC4)cc3CC1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The InChIKey is KSUBYKKPDOQCJB-KANRWUJMSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-17-4-7-21(33)12-23(17)29-13-20-16-32(15-18-5-6-18)26(20)24(29)11-19-10-22(27(34)30-25(19)14-29)28(35)31-8-2-3-9-31/h4,7,10,12,18,20,24,26,33H,2-3,5-6,8-9,11,13-16H2,1H3,(H,30,34)/t20?,24?,26-,29-/m1/s1.
What are the key properties of (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
(1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one has a molecular weight of 473.62 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one is sourced from PubChem (CID 90231381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).