(14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine

C32H28N2O3 — CID 46209817

IUPAC(14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine
SMILESCOc1cccc(OC)c1-c1cc2c(c3ccccc13)OC[C@H](C)/N=C(/N)c1cccc3cccc-2c13
InChIInChI=1S/C32H28N2O3/c1-19-18-37-31-23-12-5-4-11-21(23)25(30-27(35-2)15-8-16-28(30)36-3)17-26(31)22-13-6-9-20-10-7-14-24(29(20)22)32(33)34-19/h4-17,19H,18H2,1-3H3,(H2,33,34)/t19-/m0/s1
InChIKeyNCBVWAVVYLIHFP-IBGZPJMESA-N
MW488.59 g/mol
LogP6.83
Rot. Bonds3

About (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine

(14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine (PubChem CID 46209817) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine.

Molecular Properties

Compound Name(14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine
PubChem CID46209817
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name(14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine
SMILESCOc1cccc(OC)c1-c1cc2c(c3ccccc13)OC[C@H](C)/N=C(/N)c1cccc3cccc-2c13
InChIInChI=1S/C32H28N2O3/c1-19-18-37-31-23-12-5-4-11-21(23)25(30-27(35-2)15-8-16-28(30)36-3)17-26(31)22-13-6-9-20-10-7-14-24(29(20)22)32(33)34-19/h4-17,19H,18H2,1-3H3,(H2,33,34)/t19-/m0/s1
InChIKeyNCBVWAVVYLIHFP-IBGZPJMESA-N
XLogP6.83
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine?
The IUPAC name of (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine (CID 46209817) is (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine.
What is the SMILES notation for (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine?
The canonical SMILES for (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine is COc1cccc(OC)c1-c1cc2c(c3ccccc13)OC[C@H](C)/N=C(/N)c1cccc3cccc-2c13.
What is the InChIKey of (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine?
The InChIKey is NCBVWAVVYLIHFP-IBGZPJMESA-N. The full InChI is InChI=1S/C32H28N2O3/c1-19-18-37-31-23-12-5-4-11-21(23)25(30-27(35-2)15-8-16-28(30)36-3)17-26(31)22-13-6-9-20-10-7-14-24(29(20)22)32(33)34-19/h4-17,19H,18H2,1-3H3,(H2,33,34)/t19-/m0/s1.
What are the key properties of (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine?
(14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine has a molecular weight of 488.59 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-4-(2,6-dimethoxyphenyl)-14-methyl-12-oxa-15-azapentacyclo[15.7.1.02,11.05,10.021,25]pentacosa-1(24),2(11),3,5,7,9,15,17,19,21(25),22-undecaen-16-amine is sourced from PubChem (CID 46209817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).