N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide

C32H36N2O4 — CID 59934075

IUPACN-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
SMILESCc1cccc(C#CC(=O)N(C)[C@@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H](C2)O6)c1
InChIInChI=1S/C32H36N2O4/c1-20-4-3-5-21(16-20)8-11-28(36)33(2)24-12-13-32(37)26-17-23-9-10-25(35)30-29(23)31(32,27(18-24)38-30)14-15-34(26)19-22-6-7-22/h3-5,9-10,16,22,24,26-27,35,37H,6-7,12-15,17-19H2,1-2H3/t24-,26+,27+,31-,32-/m1/s1
InChIKeyMYXPMFAXNVIDHS-KPHARVMUSA-N
MW512.65 g/mol
LogP3.53
Rot. Bonds3

About N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide

N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide (PubChem CID 59934075) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
PubChem CID59934075
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC NameN-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
SMILESCc1cccc(C#CC(=O)N(C)[C@@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H](C2)O6)c1
InChIInChI=1S/C32H36N2O4/c1-20-4-3-5-21(16-20)8-11-28(36)33(2)24-12-13-32(37)26-17-23-9-10-25(35)30-29(23)31(32,27(18-24)38-30)14-15-34(26)19-22-6-7-22/h3-5,9-10,16,22,24,26-27,35,37H,6-7,12-15,17-19H2,1-2H3/t24-,26+,27+,31-,32-/m1/s1
InChIKeyMYXPMFAXNVIDHS-KPHARVMUSA-N
XLogP3.53
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide with MolForge

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Related Compounds

N-[(4R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-ynamide
CID 91425936
N-[(4R,4aS,5R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 91377428
N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 59934004
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[4-(fluoromethyl)phenyl]-N-methylprop-2-ynamide
CID 90391863
N-[(1S,5R)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-14-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 91526412
(E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 68969502
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(4-methylphenyl)propanamide
CID 70221250
N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylbenzamide
CID 59933949
N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-oxo-3-phenylpropanamide
CID 59933963
N-[(4S,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 59933923
N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-phenoxyacetamide
CID 59934033
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 70222261

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide?
The IUPAC name of N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide (CID 59934075) is N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide.
What is the SMILES notation for N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide?
The canonical SMILES for N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide is Cc1cccc(C#CC(=O)N(C)[C@@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H](C2)O6)c1.
What is the InChIKey of N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide?
The InChIKey is MYXPMFAXNVIDHS-KPHARVMUSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-20-4-3-5-21(16-20)8-11-28(36)33(2)24-12-13-32(37)26-17-23-9-10-25(35)30-29(23)31(32,27(18-24)38-30)14-15-34(26)19-22-6-7-22/h3-5,9-10,16,22,24,26-27,35,37H,6-7,12-15,17-19H2,1-2H3/t24-,26+,27+,31-,32-/m1/s1.
What are the key properties of N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide?
N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide has a molecular weight of 512.65 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide is sourced from PubChem (CID 59934075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).