(1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine

C27H40N2O2 — CID 126497295

IUPAC(1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine
SMILESCOc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)C1OCC(NCC1CCCCC1)C3
InChIInChI=1S/C27H40N2O2/c1-30-23-10-9-21-13-25-26-27(24(21)14-23,11-12-29(25)17-20-7-8-20)15-22(18-31-26)28-16-19-5-3-2-4-6-19/h9-10,14,19-20,22,25-26,28H,2-8,11-13,15-18H2,1H3/t22?,25-,26?,27-/m0/s1
InChIKeyQSTMPSGSXXEWAR-FHGJQNDPSA-N
MW424.63 g/mol
LogP4.30
Rot. Bonds6

About (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine

(1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine (PubChem CID 126497295) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine.

Molecular Properties

Compound Name(1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine
PubChem CID126497295
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name(1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine
SMILESCOc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)C1OCC(NCC1CCCCC1)C3
InChIInChI=1S/C27H40N2O2/c1-30-23-10-9-21-13-25-26-27(24(21)14-23,11-12-29(25)17-20-7-8-20)15-22(18-31-26)28-16-19-5-3-2-4-6-19/h9-10,14,19-20,22,25-26,28H,2-8,11-13,15-18H2,1H3/t22?,25-,26?,27-/m0/s1
InChIKeyQSTMPSGSXXEWAR-FHGJQNDPSA-N
XLogP4.30
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine with MolForge

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Related Compounds

(1R,9R)-N-benzyl-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine
CID 126497235
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
N-benzyl-17-(cyclopropylmethyl)-4-methoxy-13-methyl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine
CID 138510366
(1R,9R,11S)-17-(cyclopropylmethyl)-11-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877943
17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol
CID 123163241
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698124
(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877964
17-(cyclobutylmethyl)-4-methoxy-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15573142
N-[17-(cyclopropylmethyl)-4-methoxy-1,10-dimethyl-11-oxa-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-13-yl]cyclopropanecarboxamide
CID 123668375
18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine
CID 123389836
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698149
(1R,9R,13S)-10-(cyclopropylmethyl)-4-methoxy-N,1-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 90122726

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine?
The IUPAC name of (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine (CID 126497295) is (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine.
What is the SMILES notation for (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine?
The canonical SMILES for (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine is COc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)C1OCC(NCC1CCCCC1)C3.
What is the InChIKey of (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine?
The InChIKey is QSTMPSGSXXEWAR-FHGJQNDPSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-30-23-10-9-21-13-25-26-27(24(21)14-23,11-12-29(25)17-20-7-8-20)15-22(18-31-26)28-16-19-5-3-2-4-6-19/h9-10,14,19-20,22,25-26,28H,2-8,11-13,15-18H2,1H3/t22?,25-,26?,27-/m0/s1.
What are the key properties of (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine?
(1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine has a molecular weight of 424.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine is sourced from PubChem (CID 126497295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).