N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide

C27H38N2O3 — CID 126497281

IUPACN-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(NC(=O)C(C)(C)C)(CO2)C3
InChIInChI=1S/C27H38N2O3/c1-24(2,3)23(30)28-25-9-10-27(32-17-25)22-13-19-7-8-20(31-4)14-21(19)26(27,16-25)11-12-29(22)15-18-5-6-18/h7-8,14,18,22H,5-6,9-13,15-17H2,1-4H3,(H,28,30)/t22-,25?,26-,27-/m1/s1
InChIKeyHZNVWNCFCCBNCF-HERTVDKASA-N
MW438.61 g/mol
LogP3.83
Rot. Bonds4

About N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide

N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide (PubChem CID 126497281) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide
PubChem CID126497281
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC NameN-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(NC(=O)C(C)(C)C)(CO2)C3
InChIInChI=1S/C27H38N2O3/c1-24(2,3)23(30)28-25-9-10-27(32-17-25)22-13-19-7-8-20(31-4)14-21(19)26(27,16-25)11-12-29(22)15-18-5-6-18/h7-8,14,18,22H,5-6,9-13,15-17H2,1-4H3,(H,28,30)/t22-,25?,26-,27-/m1/s1
InChIKeyHZNVWNCFCCBNCF-HERTVDKASA-N
XLogP3.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide (CID 126497281) is N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(NC(=O)C(C)(C)C)(CO2)C3.
What is the InChIKey of N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide?
The InChIKey is HZNVWNCFCCBNCF-HERTVDKASA-N. The full InChI is InChI=1S/C27H38N2O3/c1-24(2,3)23(30)28-25-9-10-27(32-17-25)22-13-19-7-8-20(31-4)14-21(19)26(27,16-25)11-12-29(22)15-18-5-6-18/h7-8,14,18,22H,5-6,9-13,15-17H2,1-4H3,(H,28,30)/t22-,25?,26-,27-/m1/s1.
What are the key properties of N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide?
N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide has a molecular weight of 438.61 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 126497281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).