4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide

C41H54N10O3 — CID 163294222

IUPAC4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)n1c2ccc(CCCN3CCN(CCN4CCN5C(/C=C(\N)c6ccccc6O)=C(N)NCC5C4)CC3)cc2c2cccnc21
InChIInChI=1S/C41H54N10O3/c1-29(10-13-39(54)46-28-52)51-36-12-11-30(24-34(36)32-8-4-14-44-41(32)51)6-5-15-47-16-18-48(19-17-47)20-21-49-22-23-50-31(27-49)26-45-40(43)37(50)25-35(42)33-7-2-3-9-38(33)53/h2-4,7-9,11-12,14,24-25,28-29,31,45,53H,5-6,10,13,15-23,26-27,42-43H2,1H3,(H,46,52,54)/b35-25-
InChIKeyYBICGQBEVKKIHJ-CKWSZQMZSA-N
MW734.95 g/mol
LogP2.78
Rot. Bonds14

About 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide

4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide (PubChem CID 163294222) has the molecular formula C41H54N10O3 and a molecular weight of 734.95 g/mol. Its IUPAC name is 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide.

Molecular Properties

Compound Name4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide
PubChem CID163294222
Molecular FormulaC41H54N10O3
Molecular Weight734.95 g/mol
Exact Mass734.44
IUPAC Name4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)n1c2ccc(CCCN3CCN(CCN4CCN5C(/C=C(\N)c6ccccc6O)=C(N)NCC5C4)CC3)cc2c2cccnc21
InChIInChI=1S/C41H54N10O3/c1-29(10-13-39(54)46-28-52)51-36-12-11-30(24-34(36)32-8-4-14-44-41(32)51)6-5-15-47-16-18-48(19-17-47)20-21-49-22-23-50-31(27-49)26-45-40(43)37(50)25-35(42)33-7-2-3-9-38(33)53/h2-4,7-9,11-12,14,24-25,28-29,31,45,53H,5-6,10,13,15-23,26-27,42-43H2,1H3,(H,46,52,54)/b35-25-
InChIKeyYBICGQBEVKKIHJ-CKWSZQMZSA-N
XLogP2.78
TPSA161.25 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.95
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide?
The IUPAC name of 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide (CID 163294222) is 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide.
What is the SMILES notation for 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide?
The canonical SMILES for 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide is CC(CCC(=O)NC=O)n1c2ccc(CCCN3CCN(CCN4CCN5C(/C=C(\N)c6ccccc6O)=C(N)NCC5C4)CC3)cc2c2cccnc21.
What is the InChIKey of 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide?
The InChIKey is YBICGQBEVKKIHJ-CKWSZQMZSA-N. The full InChI is InChI=1S/C41H54N10O3/c1-29(10-13-39(54)46-28-52)51-36-12-11-30(24-34(36)32-8-4-14-44-41(32)51)6-5-15-47-16-18-48(19-17-47)20-21-49-22-23-50-31(27-49)26-45-40(43)37(50)25-35(42)33-7-2-3-9-38(33)53/h2-4,7-9,11-12,14,24-25,28-29,31,45,53H,5-6,10,13,15-23,26-27,42-43H2,1H3,(H,46,52,54)/b35-25-.
What are the key properties of 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide?
4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide has a molecular weight of 734.95 g/mol, XLogP of 2.78, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[4-[2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethyl]piperazin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]-N-formylpentanamide is sourced from PubChem (CID 163294222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).