N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide

C25H34N2O4 — CID 77107353

IUPACN-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](NC(=O)C(C)C)C(=O)C3
InChIInChI=1S/C25H34N2O4/c1-15(2)23(29)26-20-12-25(30)22-10-17-6-7-18(31-3)11-19(17)24(25,13-21(20)28)8-9-27(22)14-16-4-5-16/h6-7,11,15-16,20,22,30H,4-5,8-10,12-14H2,1-3H3,(H,26,29)/t20-,22+,24+,25+/m0/s1
InChIKeyVRSLCFSDDYLTEB-CLOIUZTFSA-N
MW426.56 g/mol
LogP2.21
Rot. Bonds5

About N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide

N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide (PubChem CID 77107353) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
PubChem CID77107353
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC NameN-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](NC(=O)C(C)C)C(=O)C3
InChIInChI=1S/C25H34N2O4/c1-15(2)23(29)26-20-12-25(30)22-10-17-6-7-18(31-3)11-19(17)24(25,13-21(20)28)8-9-27(22)14-16-4-5-16/h6-7,11,15-16,20,22,30H,4-5,8-10,12-14H2,1-3H3,(H,26,29)/t20-,22+,24+,25+/m0/s1
InChIKeyVRSLCFSDDYLTEB-CLOIUZTFSA-N
XLogP2.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide?
The IUPAC name of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide (CID 77107353) is N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide?
The canonical SMILES for N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](NC(=O)C(C)C)C(=O)C3.
What is the InChIKey of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide?
The InChIKey is VRSLCFSDDYLTEB-CLOIUZTFSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-15(2)23(29)26-20-12-25(30)22-10-17-6-7-18(31-3)11-19(17)24(25,13-21(20)28)8-9-27(22)14-16-4-5-16/h6-7,11,15-16,20,22,30H,4-5,8-10,12-14H2,1-3H3,(H,26,29)/t20-,22+,24+,25+/m0/s1.
What are the key properties of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide?
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide has a molecular weight of 426.56 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide is sourced from PubChem (CID 77107353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).