[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate

C30H37NO4 — CID 44586943

IUPAC[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIInChI=1S/C30H37NO4/c1-34-24-10-7-21(8-11-24)17-28(32)35-25-12-9-23-18-27-30(33)14-3-2-13-29(30,26(23)19-25)15-16-31(27)20-22-5-4-6-22/h7-12,19,22,27,33H,2-6,13-18,20H2,1H3/t27-,29+,30-/m1/s1
InChIKeyQQUXAKYTOUGFAM-CCNCKIRNSA-N
MW475.63 g/mol
LogP4.82
Rot. Bonds6

About [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate

[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate (PubChem CID 44586943) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate
PubChem CID44586943
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIInChI=1S/C30H37NO4/c1-34-24-10-7-21(8-11-24)17-28(32)35-25-12-9-23-18-27-30(33)14-3-2-13-29(30,26(23)19-25)15-16-31(27)20-22-5-4-6-22/h7-12,19,22,27,33H,2-6,13-18,20H2,1H3/t27-,29+,30-/m1/s1
InChIKeyQQUXAKYTOUGFAM-CCNCKIRNSA-N
XLogP4.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate (CID 44586943) is [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.
What is the InChIKey of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate?
The InChIKey is QQUXAKYTOUGFAM-CCNCKIRNSA-N. The full InChI is InChI=1S/C30H37NO4/c1-34-24-10-7-21(8-11-24)17-28(32)35-25-12-9-23-18-27-30(33)14-3-2-13-29(30,26(23)19-25)15-16-31(27)20-22-5-4-6-22/h7-12,19,22,27,33H,2-6,13-18,20H2,1H3/t27-,29+,30-/m1/s1.
What are the key properties of [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate?
[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate has a molecular weight of 475.63 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 44586943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).