N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C29H27ClN10 — CID 153182423

IUPACN-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCc1nc2cc(-c3cc4cnc(Nc5ccc(N6CCN7CCC[C@@H]7C6)cc5)nc4n4cnnc34)c(Cl)cc2[nH]1
InChIInChI=1S/C29H27ClN10/c1-17-33-25-12-22(24(30)13-26(25)34-17)23-11-18-14-31-29(36-27(18)40-16-32-37-28(23)40)35-19-4-6-20(7-5-19)39-10-9-38-8-2-3-21(38)15-39/h4-7,11-14,16,21H,2-3,8-10,15H2,1H3,(H,33,34)(H,31,35,36)/t21-/m1/s1
InChIKeyWGKSHMBQHSAHDJ-OAQYLSRUSA-N
MW551.06 g/mol
LogP5.21
Rot. Bonds4

About N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 153182423) has the molecular formula C29H27ClN10 and a molecular weight of 551.06 g/mol. Its IUPAC name is N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound NameN-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID153182423
Molecular FormulaC29H27ClN10
Molecular Weight551.06 g/mol
Exact Mass550.21
IUPAC NameN-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCc1nc2cc(-c3cc4cnc(Nc5ccc(N6CCN7CCC[C@@H]7C6)cc5)nc4n4cnnc34)c(Cl)cc2[nH]1
InChIInChI=1S/C29H27ClN10/c1-17-33-25-12-22(24(30)13-26(25)34-17)23-11-18-14-31-29(36-27(18)40-16-32-37-28(23)40)35-19-4-6-20(7-5-19)39-10-9-38-8-2-3-21(38)15-39/h4-7,11-14,16,21H,2-3,8-10,15H2,1H3,(H,33,34)(H,31,35,36)/t21-/m1/s1
InChIKeyWGKSHMBQHSAHDJ-OAQYLSRUSA-N
XLogP5.21
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 153182423) is N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is Cc1nc2cc(-c3cc4cnc(Nc5ccc(N6CCN7CCC[C@@H]7C6)cc5)nc4n4cnnc34)c(Cl)cc2[nH]1.
What is the InChIKey of N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is WGKSHMBQHSAHDJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H27ClN10/c1-17-33-25-12-22(24(30)13-26(25)34-17)23-11-18-14-31-29(36-27(18)40-16-32-37-28(23)40)35-19-4-6-20(7-5-19)39-10-9-38-8-2-3-21(38)15-39/h4-7,11-14,16,21H,2-3,8-10,15H2,1H3,(H,33,34)(H,31,35,36)/t21-/m1/s1.
What are the key properties of N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 551.06 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 153182423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).