(17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C33H29N7O2 — CID 94483857

IUPAC(17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2ccccc2OC)cc1
InChIInChI=1S/C33H29N7O2/c1-4-42-23-18-16-22(17-19-23)35-31-33-37-32-29(21(2)38-40(32)28-15-9-10-20-34-28)30(24-11-5-8-14-27(24)41-3)39(33)26-13-7-6-12-25(26)36-31/h5-20,30H,4H2,1-3H3,(H,35,36)/t30-/m0/s1
InChIKeyDZAAHPZNJFRIPX-PMERELPUSA-N
MW555.64 g/mol
LogP6.78
Rot. Bonds6

About (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

(17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 94483857) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

Compound Name(17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
PubChem CID94483857
Molecular FormulaC33H29N7O2
Molecular Weight555.64 g/mol
Exact Mass555.24
IUPAC Name(17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2ccccc2OC)cc1
InChIInChI=1S/C33H29N7O2/c1-4-42-23-18-16-22(17-19-23)35-31-33-37-32-29(21(2)38-40(32)28-15-9-10-20-34-28)30(24-11-5-8-14-27(24)41-3)39(33)26-13-7-6-12-25(26)36-31/h5-20,30H,4H2,1-3H3,(H,35,36)/t30-/m0/s1
InChIKeyDZAAHPZNJFRIPX-PMERELPUSA-N
XLogP6.78
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The IUPAC name of (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 94483857) is (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.
What is the SMILES notation for (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The canonical SMILES for (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is CCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2ccccc2OC)cc1.
What is the InChIKey of (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The InChIKey is DZAAHPZNJFRIPX-PMERELPUSA-N. The full InChI is InChI=1S/C33H29N7O2/c1-4-42-23-18-16-22(17-19-23)35-31-33-37-32-29(21(2)38-40(32)28-15-9-10-20-34-28)30(24-11-5-8-14-27(24)41-3)39(33)26-13-7-6-12-25(26)36-31/h5-20,30H,4H2,1-3H3,(H,35,36)/t30-/m0/s1.
What are the key properties of (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
(17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 555.64 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-N-(4-ethoxyphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 94483857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).