(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-amine

C22H30N2O2 — CID 126497226

IUPAC(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-amine
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(N)(CO2)C3
InChIInChI=1S/C22H30N2O2/c1-25-17-5-4-16-10-19-22-7-6-20(23,14-26-22)13-21(22,18(16)11-17)8-9-24(19)12-15-2-3-15/h4-5,11,15,19H,2-3,6-10,12-14,23H2,1H3/t19-,20?,21-,22-/m1/s1
InChIKeyDPGMOOUZORQSCS-VTKXFCLISA-N
MW354.49 g/mol
LogP2.62
Rot. Bonds3

About (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-amine

(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-amine (PubChem CID 126497226) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (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-amine.

Molecular Properties

Compound Name(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-amine
PubChem CID126497226
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(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-amine
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(N)(CO2)C3
InChIInChI=1S/C22H30N2O2/c1-25-17-5-4-16-10-19-22-7-6-20(23,14-26-22)13-21(22,18(16)11-17)8-9-24(19)12-15-2-3-15/h4-5,11,15,19H,2-3,6-10,12-14,23H2,1H3/t19-,20?,21-,22-/m1/s1
InChIKeyDPGMOOUZORQSCS-VTKXFCLISA-N
XLogP2.62
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-amine?
The IUPAC name of (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-amine (CID 126497226) is (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-amine.
What is the SMILES notation for (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-amine?
The canonical SMILES for (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-amine is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(N)(CO2)C3.
What is the InChIKey of (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-amine?
The InChIKey is DPGMOOUZORQSCS-VTKXFCLISA-N. The full InChI is InChI=1S/C22H30N2O2/c1-25-17-5-4-16-10-19-22-7-6-20(23,14-26-22)13-21(22,18(16)11-17)8-9-24(19)12-15-2-3-15/h4-5,11,15,19H,2-3,6-10,12-14,23H2,1H3/t19-,20?,21-,22-/m1/s1.
What are the key properties of (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-amine?
(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-amine has a molecular weight of 354.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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-amine is sourced from PubChem (CID 126497226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).