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

C22H42ClN9O — CID 123295414

IUPACN-[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
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN2CNCC2C1)C1(C2CCC2)NCC(Cl)CN1
InChIInChI=1S/C22H42ClN9O/c23-15-8-28-22(29-9-15,14-2-1-3-14)19(20(24)25)21(33)30-17-11-26-5-4-18(17)31-6-7-32-13-27-10-16(32)12-31/h14-20,26-29H,1-13,24-25H2,(H,30,33)
InChIKeyWRRYSMDKJAFLSJ-UHFFFAOYSA-N
MW484.09 g/mol
LogP-2.46
Rot. Bonds6

About 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

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 (PubChem CID 123295414) has the molecular formula C22H42ClN9O and a molecular weight of 484.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123295414
Molecular FormulaC22H42ClN9O
Molecular Weight484.09 g/mol
Exact Mass483.32
IUPAC NameN-[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
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN2CNCC2C1)C1(C2CCC2)NCC(Cl)CN1
InChIInChI=1S/C22H42ClN9O/c23-15-8-28-22(29-9-15,14-2-1-3-14)19(20(24)25)21(33)30-17-11-26-5-4-18(17)31-6-7-32-13-27-10-16(32)12-31/h14-20,26-29H,1-13,24-25H2,(H,30,33)
InChIKeyWRRYSMDKJAFLSJ-UHFFFAOYSA-N
XLogP-2.46
TPSA135.74 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.09
LogP ≤ 5-2.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134339799
(2R)-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosan-4-one
CID 166524559

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)C(C(=O)NC1CNCCC1N1CCN2CNCC2C1)C1(C2CCC2)NCC(Cl)CN1.
What is the InChIKey of 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?
The InChIKey is WRRYSMDKJAFLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42ClN9O/c23-15-8-28-22(29-9-15,14-2-1-3-14)19(20(24)25)21(33)30-17-11-26-5-4-18(17)31-6-7-32-13-27-10-16(32)12-31/h14-20,26-29H,1-13,24-25H2,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 484.09 g/mol, XLogP of -2.46, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123295414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).