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

C27H32N4 — CID 44577526

IUPAC(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-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(NCc5ccccc5)c4cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C27H32N4/c1-18-25-13-21-12-24-22(26(30-17-29-24)28-15-19-6-4-3-5-7-19)14-23(21)27(18,2)10-11-31(25)16-20-8-9-20/h3-7,12,14,17-18,20,25H,8-11,13,15-16H2,1-2H3,(H,28,29,30)/t18-,25?,27-/m0/s1
InChIKeyPGGRPGAMEVCOGX-CGOBKJRRSA-N
MW412.58 g/mol
LogP5.18
Rot. Bonds5

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

(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine (PubChem CID 44577526) has the molecular formula C27H32N4 and a molecular weight of 412.58 g/mol. Its IUPAC name is (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-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)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine
PubChem CID44577526
Molecular FormulaC27H32N4
Molecular Weight412.58 g/mol
Exact Mass412.26
IUPAC Name(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-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(NCc5ccccc5)c4cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C27H32N4/c1-18-25-13-21-12-24-22(26(30-17-29-24)28-15-19-6-4-3-5-7-19)14-23(21)27(18,2)10-11-31(25)16-20-8-9-20/h3-7,12,14,17-18,20,25H,8-11,13,15-16H2,1-2H3,(H,28,29,30)/t18-,25?,27-/m0/s1
InChIKeyPGGRPGAMEVCOGX-CGOBKJRRSA-N
XLogP5.18
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-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)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-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)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine (CID 44577526) is (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-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)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-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)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-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(NCc5ccccc5)c4cc3[C@@]1(C)CCN2CC1CC1.
What is the InChIKey of (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine?
The InChIKey is PGGRPGAMEVCOGX-CGOBKJRRSA-N. The full InChI is InChI=1S/C27H32N4/c1-18-25-13-21-12-24-22(26(30-17-29-24)28-15-19-6-4-3-5-7-19)14-23(21)27(18,2)10-11-31(25)16-20-8-9-20/h3-7,12,14,17-18,20,25H,8-11,13,15-16H2,1-2H3,(H,28,29,30)/t18-,25?,27-/m0/s1.
What are the key properties of (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10-pentaen-5-amine?
(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-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 412.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-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 44577526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).