17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C29H35NO4 — CID 123867065

IUPAC17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESO=C1CC23CCN(CC4CC4)C(Cc4ccc(OCc5ccccc5)cc42)C3(O)CC1CCO
InChIInChI=1S/C29H35NO4/c31-13-10-23-16-29(33)27-14-22-8-9-24(34-19-21-4-2-1-3-5-21)15-25(22)28(29,17-26(23)32)11-12-30(27)18-20-6-7-20/h1-5,8-9,15,20,23,27,31,33H,6-7,10-14,16-19H2
InChIKeyDDVMYBLIOOVEFU-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.64
Rot. Bonds7

About 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 123867065) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID123867065
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESO=C1CC23CCN(CC4CC4)C(Cc4ccc(OCc5ccccc5)cc42)C3(O)CC1CCO
InChIInChI=1S/C29H35NO4/c31-13-10-23-16-29(33)27-14-22-8-9-24(34-19-21-4-2-1-3-5-21)15-25(22)28(29,17-26(23)32)11-12-30(27)18-20-6-7-20/h1-5,8-9,15,20,23,27,31,33H,6-7,10-14,16-19H2
InChIKeyDDVMYBLIOOVEFU-UHFFFAOYSA-N
XLogP3.64
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(2-phenylmethoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90264876
12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300
2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
CID 77106554
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
(1R,9R,10S,12S)-12-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 77104974
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
2-(cyclopropylmethyl)-8a-hydroxy-7-(2-hydroxyethyl)-4a-(5-methoxy-2-methylphenyl)-1-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 123696708
(1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 90259092
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 122664476
(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-13-(3-hydroxypropyl)-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172805654
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405

Frequently Asked Questions

What is the IUPAC name of 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 123867065) is 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is O=C1CC23CCN(CC4CC4)C(Cc4ccc(OCc5ccccc5)cc42)C3(O)CC1CCO.
What is the InChIKey of 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is DDVMYBLIOOVEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c31-13-10-23-16-29(33)27-14-22-8-9-24(34-19-21-4-2-1-3-5-21)15-25(22)28(29,17-26(23)32)11-12-30(27)18-20-6-7-20/h1-5,8-9,15,20,23,27,31,33H,6-7,10-14,16-19H2.
What are the key properties of 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 461.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 123867065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).