(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

C30H40N2O — CID 57413039

IUPAC(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESCOc1ccccc1CN(C)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C30H40N2O/c1-31(21-24-10-3-4-12-29(24)33-2)25-14-13-23-18-28-26-11-5-6-15-30(26,27(23)19-25)16-17-32(28)20-22-8-7-9-22/h3-4,10,12-14,19,22,26,28H,5-9,11,15-18,20-21H2,1-2H3/t26-,28+,30+/m0/s1
InChIKeyLZDWRTMQEQSFMP-CVXIRMMQSA-N
MW444.66 g/mol
LogP6.19
Rot. Bonds6

About (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 57413039) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID57413039
Molecular FormulaC30H40N2O
Molecular Weight444.66 g/mol
Exact Mass444.31
IUPAC Name(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESCOc1ccccc1CN(C)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C30H40N2O/c1-31(21-24-10-3-4-12-29(24)33-2)25-14-13-23-18-28-26-11-5-6-15-30(26,27(23)19-25)16-17-32(28)20-22-8-7-9-22/h3-4,10,12-14,19,22,26,28H,5-9,11,15-18,20-21H2,1-2H3/t26-,28+,30+/m0/s1
InChIKeyLZDWRTMQEQSFMP-CVXIRMMQSA-N
XLogP6.19
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 57413039) is (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is COc1ccccc1CN(C)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is LZDWRTMQEQSFMP-CVXIRMMQSA-N. The full InChI is InChI=1S/C30H40N2O/c1-31(21-24-10-3-4-12-29(24)33-2)25-14-13-23-18-28-26-11-5-6-15-30(26,27(23)19-25)16-17-32(28)20-22-8-7-9-22/h3-4,10,12-14,19,22,26,28H,5-9,11,15-18,20-21H2,1-2H3/t26-,28+,30+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 444.66 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 57413039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).