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

C29H29ClN8O2 — CID 142413833

IUPACN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN6CCC[C@H]6C5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H29ClN8O2/c1-39-22-13-23(26(30)25(14-22)40-2)24-12-18-15-31-29(34-27(18)38-17-32-35-28(24)38)33-19-5-7-20(8-6-19)37-11-10-36-9-3-4-21(36)16-37/h5-8,12-15,17,21H,3-4,9-11,16H2,1-2H3,(H,31,33,34)/t21-/m0/s1
InChIKeyNRMCPJZXGKOTEB-NRFANRHFSA-N
MW557.06 g/mol
LogP5.04
Rot. Bonds6

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

N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 142413833) has the molecular formula C29H29ClN8O2 and a molecular weight of 557.06 g/mol. Its IUPAC name is N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-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-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID142413833
Molecular FormulaC29H29ClN8O2
Molecular Weight557.06 g/mol
Exact Mass556.21
IUPAC NameN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN6CCC[C@H]6C5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H29ClN8O2/c1-39-22-13-23(26(30)25(14-22)40-2)24-12-18-15-31-29(34-27(18)38-17-32-35-28(24)38)33-19-5-7-20(8-6-19)37-11-10-36-9-3-4-21(36)16-37/h5-8,12-15,17,21H,3-4,9-11,16H2,1-2H3,(H,31,33,34)/t21-/m0/s1
InChIKeyNRMCPJZXGKOTEB-NRFANRHFSA-N
XLogP5.04
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.06
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-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-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-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-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413833) is N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-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-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-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-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN6CCC[C@H]6C5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-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 NRMCPJZXGKOTEB-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29ClN8O2/c1-39-22-13-23(26(30)25(14-22)40-2)24-12-18-15-31-29(34-27(18)38-17-32-35-28(24)38)33-19-5-7-20(8-6-19)37-11-10-36-9-3-4-21(36)16-37/h5-8,12-15,17,21H,3-4,9-11,16H2,1-2H3,(H,31,33,34)/t21-/m0/s1.
What are the key properties of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-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 557.06 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-7-(2-chloro-3,5-dimethoxyphenyl)-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 142413833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).