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

C32H33F3N2O4 — CID 91526412

IUPACN-[(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
SMILESCN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)C1CCCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C32H33F3N2O4/c1-36(26(39)13-8-19-6-10-22(11-7-19)32(33,34)35)23-3-2-14-31(40)25-17-21-9-12-24(38)28-27(21)30(31,29(23)41-28)15-16-37(25)18-20-4-5-20/h6-7,9-12,20,23,25,29,38,40H,2-5,14-18H2,1H3/t23?,25-,29?,30+,31?/m1/s1
InChIKeyVRJRTFPWSSKUOE-BSVOTTFZSA-N
MW566.62 g/mol
LogP4.24
Rot. Bonds3

About 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

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 (PubChem CID 91526412) has the molecular formula C32H33F3N2O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID91526412
Molecular FormulaC32H33F3N2O4
Molecular Weight566.62 g/mol
Exact Mass566.24
IUPAC NameN-[(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
SMILESCN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)C1CCCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C32H33F3N2O4/c1-36(26(39)13-8-19-6-10-22(11-7-19)32(33,34)35)23-3-2-14-31(40)25-17-21-9-12-24(38)28-27(21)30(31,29(23)41-28)15-16-37(25)18-20-4-5-20/h6-7,9-12,20,23,25,29,38,40H,2-5,14-18H2,1H3/t23?,25-,29?,30+,31?/m1/s1
InChIKeyVRJRTFPWSSKUOE-BSVOTTFZSA-N
XLogP4.24
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(E)-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-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44588700
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,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
actinium;(E)-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]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 59934098
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-[(4R,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-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 54418088
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,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,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-methylhexanamide
CID 90743941
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-methyl-2-phenylpropanamide
CID 59934133
N-[(4R,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]-2-(4-bromophenyl)-N-methylacetamide
CID 68973108

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)C#Cc1ccc(C(F)(F)F)cc1)C1CCCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5.
What is the InChIKey of 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?
The InChIKey is VRJRTFPWSSKUOE-BSVOTTFZSA-N. The full InChI is InChI=1S/C32H33F3N2O4/c1-36(26(39)13-8-19-6-10-22(11-7-19)32(33,34)35)23-3-2-14-31(40)25-17-21-9-12-24(38)28-27(21)30(31,29(23)41-28)15-16-37(25)18-20-4-5-20/h6-7,9-12,20,23,25,29,38,40H,2-5,14-18H2,1H3/t23?,25-,29?,30+,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 566.62 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91526412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).