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

C28H36N2O2 — CID 138510366

IUPACN-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
SMILESCOc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1OCC(C)(NCc1ccccc1)C3
InChIInChI=1S/C28H36N2O2/c1-27(29-16-20-6-4-3-5-7-20)18-28-12-13-30(17-21-8-9-21)25(26(28)32-19-27)14-22-10-11-23(31-2)15-24(22)28/h3-7,10-11,15,21,25-26,29H,8-9,12-14,16-19H2,1-2H3
InChIKeyQJUWDEJUZVLCKL-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.31
Rot. Bonds6

About 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

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 (PubChem CID 138510366) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID138510366
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC NameN-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
SMILESCOc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1OCC(C)(NCc1ccccc1)C3
InChIInChI=1S/C28H36N2O2/c1-27(29-16-20-6-4-3-5-7-20)18-28-12-13-30(17-21-8-9-21)25(26(28)32-19-27)14-22-10-11-23(31-2)15-24(22)28/h3-7,10-11,15,21,25-26,29H,8-9,12-14,16-19H2,1-2H3
InChIKeyQJUWDEJUZVLCKL-UHFFFAOYSA-N
XLogP4.31
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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
(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
(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
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,11S)-17-(cyclopropylmethyl)-11-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877943
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1OCC(C)(NCc1ccccc1)C3.
What is the InChIKey of 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?
The InChIKey is QJUWDEJUZVLCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-27(29-16-20-6-4-3-5-7-20)18-28-12-13-30(17-21-8-9-21)25(26(28)32-19-27)14-22-10-11-23(31-2)15-24(22)28/h3-7,10-11,15,21,25-26,29H,8-9,12-14,16-19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 432.61 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138510366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).