(1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine

C34H38N4 — CID 44577525

IUPAC(1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine
SMILESC[C@H]1C2Cc3cc4ncnc(NCCc5ccc(-c6ccccc6)cc5)c4cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C34H38N4/c1-23-32-19-28-18-31-29(20-30(28)34(23,2)15-17-38(32)21-25-8-9-25)33(37-22-36-31)35-16-14-24-10-12-27(13-11-24)26-6-4-3-5-7-26/h3-7,10-13,18,20,22-23,25,32H,8-9,14-17,19,21H2,1-2H3,(H,35,36,37)/t23-,32?,34-/m0/s1
InChIKeyVTSPZQZEFPWUGM-HUSBTFBPSA-N
MW502.71 g/mol
LogP6.89
Rot. Bonds7

About (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine

(1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine (PubChem CID 44577525) has the molecular formula C34H38N4 and a molecular weight of 502.71 g/mol. Its IUPAC name is (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine.

Molecular Properties

Compound Name(1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine
PubChem CID44577525
Molecular FormulaC34H38N4
Molecular Weight502.71 g/mol
Exact Mass502.31
IUPAC Name(1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine
SMILESC[C@H]1C2Cc3cc4ncnc(NCCc5ccc(-c6ccccc6)cc5)c4cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C34H38N4/c1-23-32-19-28-18-31-29(20-30(28)34(23,2)15-17-38(32)21-25-8-9-25)33(37-22-36-31)35-16-14-24-10-12-27(13-11-24)26-6-4-3-5-7-26/h3-7,10-13,18,20,22-23,25,32H,8-9,14-17,19,21H2,1-2H3,(H,35,36,37)/t23-,32?,34-/m0/s1
InChIKeyVTSPZQZEFPWUGM-HUSBTFBPSA-N
XLogP6.89
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine?
The IUPAC name of (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine (CID 44577525) is (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine.
What is the SMILES notation for (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine?
The canonical SMILES for (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine is C[C@H]1C2Cc3cc4ncnc(NCCc5ccc(-c6ccccc6)cc5)c4cc3[C@@]1(C)CCN2CC1CC1.
What is the InChIKey of (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine?
The InChIKey is VTSPZQZEFPWUGM-HUSBTFBPSA-N. The full InChI is InChI=1S/C34H38N4/c1-23-32-19-28-18-31-29(20-30(28)34(23,2)15-17-38(32)21-25-8-9-25)33(37-22-36-31)35-16-14-24-10-12-27(13-11-24)26-6-4-3-5-7-26/h3-7,10-13,18,20,22-23,25,32H,8-9,14-17,19,21H2,1-2H3,(H,35,36,37)/t23-,32?,34-/m0/s1.
What are the key properties of (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine?
(1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine has a molecular weight of 502.71 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17R)-14-(cyclopropylmethyl)-1,17-dimethyl-N-[2-(4-phenylphenyl)ethyl]-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine is sourced from PubChem (CID 44577525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).