N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide

C29H54ClN9O — CID 123882371

IUPACN-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide
SMILESCCCC(Cl)CNC1CC(CC)=NC(N)C1C(=O)NC1CNCCC1N1CCC(N2CCN3CNCC3C2)CC1
InChIInChI=1S/C29H54ClN9O/c1-3-5-20(30)15-34-24-14-21(4-2)35-28(31)27(24)29(40)36-25-17-32-9-6-26(25)37-10-7-22(8-11-37)38-12-13-39-19-33-16-23(39)18-38/h20,22-28,32-34H,3-19,31H2,1-2H3,(H,36,40)
InChIKeyRXSMCDLQVHNROA-UHFFFAOYSA-N
MW580.27 g/mol
LogP0.37
Rot. Bonds10

About N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide

N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide (PubChem CID 123882371) has the molecular formula C29H54ClN9O and a molecular weight of 580.27 g/mol. Its IUPAC name is N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide
PubChem CID123882371
Molecular FormulaC29H54ClN9O
Molecular Weight580.27 g/mol
Exact Mass579.41
IUPAC NameN-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide
SMILESCCCC(Cl)CNC1CC(CC)=NC(N)C1C(=O)NC1CNCCC1N1CCC(N2CCN3CNCC3C2)CC1
InChIInChI=1S/C29H54ClN9O/c1-3-5-20(30)15-34-24-14-21(4-2)35-28(31)27(24)29(40)36-25-17-32-9-6-26(25)37-10-7-22(8-11-37)38-12-13-39-19-33-16-23(39)18-38/h20,22-28,32-34H,3-19,31H2,1-2H3,(H,36,40)
InChIKeyRXSMCDLQVHNROA-UHFFFAOYSA-N
XLogP0.37
TPSA113.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.27
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-3-yl]-3,3-diamino-2-(5-chloro-2-cyclobutyl-1,3-diazinan-2-yl)propanamide
CID 123295414
N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,2-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)propanamide
CID 123457035
3,3-diamino-2-(5-chloro-3-azabicyclo[7.5.0]tetradec-2-en-2-yl)-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123729833
N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(3-chloro-6-methyl-6-pentyl-2,3,4,5-tetrahydroazepin-7-yl)propanamide
CID 134321530

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide?
The IUPAC name of N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide (CID 123882371) is N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide is CCCC(Cl)CNC1CC(CC)=NC(N)C1C(=O)NC1CNCCC1N1CCC(N2CCN3CNCC3C2)CC1.
What is the InChIKey of N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide?
The InChIKey is RXSMCDLQVHNROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54ClN9O/c1-3-5-20(30)15-34-24-14-21(4-2)35-28(31)27(24)29(40)36-25-17-32-9-6-26(25)37-10-7-22(8-11-37)38-12-13-39-19-33-16-23(39)18-38/h20,22-28,32-34H,3-19,31H2,1-2H3,(H,36,40).
What are the key properties of N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide?
N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide has a molecular weight of 580.27 g/mol, XLogP of 0.37, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3,5,6,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-2-amino-4-(2-chloropentylamino)-6-ethyl-2,3,4,5-tetrahydropyridine-3-carboxamide is sourced from PubChem (CID 123882371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).