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

C32H60ClN9O — CID 123457035

IUPACN-[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
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(N2CCN3CCNC3C2)CC1)C1CC2(CCCCC2)CCCC(Cl)CN1
InChIInChI=1S/C32H60ClN9O/c33-23-5-4-11-32(9-2-1-3-10-32)19-25(38-20-23)29(30(34)35)31(43)39-26-21-36-12-6-27(26)40-14-7-24(8-15-40)42-18-17-41-16-13-37-28(41)22-42/h23-30,36-38H,1-22,34-35H2,(H,39,43)
InChIKeyZBFKWYHTEXFPNR-UHFFFAOYSA-N
MW622.35 g/mol
LogP0.79
Rot. Bonds6

About 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

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 (PubChem CID 123457035) has the molecular formula C32H60ClN9O and a molecular weight of 622.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123457035
Molecular FormulaC32H60ClN9O
Molecular Weight622.35 g/mol
Exact Mass621.46
IUPAC NameN-[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
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(N2CCN3CCNC3C2)CC1)C1CC2(CCCCC2)CCCC(Cl)CN1
InChIInChI=1S/C32H60ClN9O/c33-23-5-4-11-32(9-2-1-3-10-32)19-25(38-20-23)29(30(34)35)31(43)39-26-21-36-12-6-27(26)40-14-7-24(8-15-40)42-18-17-41-16-13-37-28(41)22-42/h23-30,36-38H,1-22,34-35H2,(H,39,43)
InChIKeyZBFKWYHTEXFPNR-UHFFFAOYSA-N
XLogP0.79
TPSA126.95 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.35
LogP ≤ 50.79
H-Bond Donors ≤ 56
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-[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 with MolForge

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Related Compounds

3,3-diamino-N-[5-chloro-4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)propanamide
CID 123308794
9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide
CID 123360503
4-(3-chloro-5-fluoro-6-piperazin-1-ylpiperidin-2-yl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-2-one
CID 172097068
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
3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 123351804
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
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
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150605
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-(5-chloro-4-cyclopentyl-1,3-diazinan-2-yl)propanamide
CID 164003580
(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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)C(C(=O)NC1CNCCC1N1CCC(N2CCN3CCNC3C2)CC1)C1CC2(CCCCC2)CCCC(Cl)CN1.
What is the InChIKey of 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?
The InChIKey is ZBFKWYHTEXFPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60ClN9O/c33-23-5-4-11-32(9-2-1-3-10-32)19-25(38-20-23)29(30(34)35)31(43)39-26-21-36-12-6-27(26)40-14-7-24(8-15-40)42-18-17-41-16-13-37-28(41)22-42/h23-30,36-38H,1-22,34-35H2,(H,39,43).
What are the key properties of 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?
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 has a molecular weight of 622.35 g/mol, XLogP of 0.79, 6 rotatable bonds, 6 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[1,2-a]pyrazin-7-yl)piperidin-1-yl]piperidin-3-yl]-3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)propanamide is sourced from PubChem (CID 123457035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).