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

C29H42N2O2 — CID 126497308

IUPAC(1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(NCC1CCCCC1)(CO2)C3
InChIInChI=1S/C29H42N2O2/c1-32-24-10-9-23-15-26-29-12-11-27(20-33-29,30-17-21-5-3-2-4-6-21)19-28(29,25(23)16-24)13-14-31(26)18-22-7-8-22/h9-10,16,21-22,26,30H,2-8,11-15,17-20H2,1H3/t26-,27?,28-,29-/m1/s1
InChIKeyIOGMCRQCPNRMBN-VCUUIAPISA-N
MW450.67 g/mol
LogP4.84
Rot. Bonds6

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

(1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine (PubChem CID 126497308) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is (1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine.

Molecular Properties

Compound Name(1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine
PubChem CID126497308
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name(1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(NCC1CCCCC1)(CO2)C3
InChIInChI=1S/C29H42N2O2/c1-32-24-10-9-23-15-26-29-12-11-27(20-33-29,30-17-21-5-3-2-4-6-21)19-28(29,25(23)16-24)13-14-31(26)18-22-7-8-22/h9-10,16,21-22,26,30H,2-8,11-15,17-20H2,1H3/t26-,27?,28-,29-/m1/s1
InChIKeyIOGMCRQCPNRMBN-VCUUIAPISA-N
XLogP4.84
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine?
The IUPAC name of (1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine (CID 126497308) is (1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine.
What is the SMILES notation for (1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine?
The canonical SMILES for (1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(NCC1CCCCC1)(CO2)C3.
What is the InChIKey of (1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine?
The InChIKey is IOGMCRQCPNRMBN-VCUUIAPISA-N. The full InChI is InChI=1S/C29H42N2O2/c1-32-24-10-9-23-15-26-29-12-11-27(20-33-29,30-17-21-5-3-2-4-6-21)19-28(29,25(23)16-24)13-14-31(26)18-22-7-8-22/h9-10,16,21-22,26,30H,2-8,11-15,17-20H2,1H3/t26-,27?,28-,29-/m1/s1.
What are the key properties of (1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine?
(1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine has a molecular weight of 450.67 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine is sourced from PubChem (CID 126497308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).