(17R)-17-(3-bromophenyl)-N-(4-butylphenyl)-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

C34H30BrN7 — CID 98423240

IUPAC(17R)-17-(3-bromophenyl)-N-(4-butylphenyl)-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
SMILESCCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2cccc(Br)c2)cc1
InChIInChI=1S/C34H30BrN7/c1-3-4-10-23-16-18-26(19-17-23)37-32-34-39-33-30(22(2)40-42(33)29-15-7-8-20-36-29)31(24-11-9-12-25(35)21-24)41(34)28-14-6-5-13-27(28)38-32/h5-9,11-21,31H,3-4,10H2,1-2H3,(H,37,38)/t31-/m1/s1
InChIKeyJMAWWSNBFBQVJG-WJOKGBTCSA-N
MW616.57 g/mol
LogP8.48
Rot. Bonds6

About (17R)-17-(3-bromophenyl)-N-(4-butylphenyl)-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)-17-(3-bromophenyl)-N-(4-butylphenyl)-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 98423240) has the molecular formula C34H30BrN7 and a molecular weight of 616.57 g/mol. Its IUPAC name is (17R)-17-(3-bromophenyl)-N-(4-butylphenyl)-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)-17-(3-bromophenyl)-N-(4-butylphenyl)-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 CID98423240
Molecular FormulaC34H30BrN7
Molecular Weight616.57 g/mol
Exact Mass615.17
IUPAC Name(17R)-17-(3-bromophenyl)-N-(4-butylphenyl)-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
SMILESCCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2cccc(Br)c2)cc1
InChIInChI=1S/C34H30BrN7/c1-3-4-10-23-16-18-26(19-17-23)37-32-34-39-33-30(22(2)40-42(33)29-15-7-8-20-36-29)31(24-11-9-12-25(35)21-24)41(34)28-14-6-5-13-27(28)38-32/h5-9,11-21,31H,3-4,10H2,1-2H3,(H,37,38)/t31-/m1/s1
InChIKeyJMAWWSNBFBQVJG-WJOKGBTCSA-N
XLogP8.48
TPSA70.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17R)-17-(3-bromophenyl)-N-(4-butylphenyl)-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)-17-(3-bromophenyl)-N-(4-butylphenyl)-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)-17-(3-bromophenyl)-N-(4-butylphenyl)-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 98423240) is (17R)-17-(3-bromophenyl)-N-(4-butylphenyl)-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)-17-(3-bromophenyl)-N-(4-butylphenyl)-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)-17-(3-bromophenyl)-N-(4-butylphenyl)-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 CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2cccc(Br)c2)cc1.
What is the InChIKey of (17R)-17-(3-bromophenyl)-N-(4-butylphenyl)-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 JMAWWSNBFBQVJG-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H30BrN7/c1-3-4-10-23-16-18-26(19-17-23)37-32-34-39-33-30(22(2)40-42(33)29-15-7-8-20-36-29)31(24-11-9-12-25(35)21-24)41(34)28-14-6-5-13-27(28)38-32/h5-9,11-21,31H,3-4,10H2,1-2H3,(H,37,38)/t31-/m1/s1.
What are the key properties of (17R)-17-(3-bromophenyl)-N-(4-butylphenyl)-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)-17-(3-bromophenyl)-N-(4-butylphenyl)-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 616.57 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-(3-bromophenyl)-N-(4-butylphenyl)-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 98423240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).