(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

C27H34N2O2 — CID 126497235

IUPAC(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
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)C1OCC(NCc1ccccc1)C3
InChIInChI=1S/C27H34N2O2/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/h2-6,9-10,14,20,22,25-26,28H,7-8,11-13,15-18H2,1H3/t22?,25-,26?,27-/m1/s1
InChIKeyORAKTEJQAKWPSB-VWANLDOYSA-N
MW418.58 g/mol
LogP3.92
Rot. Bonds6

About (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

(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 (PubChem CID 126497235) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126497235
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)C1OCC(NCc1ccccc1)C3
InChIInChI=1S/C27H34N2O2/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/h2-6,9-10,14,20,22,25-26,28H,7-8,11-13,15-18H2,1H3/t22?,25-,26?,27-/m1/s1
InChIKeyORAKTEJQAKWPSB-VWANLDOYSA-N
XLogP3.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
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
(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
(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
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
(9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 126581700
methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate
CID 90224457
(1S,4R,9R,10R,11R)-21-(cyclopropylmethyl)-16-methoxy-21-azahexacyclo[9.7.3.25,8.01,10.04,9.013,18]tricosa-13(18),14,16-trien-3-one
CID 90255379
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)C1OCC(NCc1ccccc1)C3.
What is the InChIKey of (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?
The InChIKey is ORAKTEJQAKWPSB-VWANLDOYSA-N. The full InChI is InChI=1S/C27H34N2O2/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/h2-6,9-10,14,20,22,25-26,28H,7-8,11-13,15-18H2,1H3/t22?,25-,26?,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126497235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).