N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide

C24H39ClN8O2 — CID 167304634

IUPACN-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide
SMILESC[C@H](NC(=O)c1cccc(NCC2NNC(C3CCNCN3)N2CCO)c1)C1=C(Cl)CCCN1C
InChIInChI=1S/C24H39ClN8O2/c1-16(22-19(25)7-4-10-32(22)2)29-24(35)17-5-3-6-18(13-17)27-14-21-30-31-23(33(21)11-12-34)20-8-9-26-15-28-20/h3,5-6,13,16,20-21,23,26-28,30-31,34H,4,7-12,14-15H2,1-2H3,(H,29,35)/t16-,20?,21?,23?/m0/s1
InChIKeyPCJRMBGIJMUBKL-OUMZUKFISA-N
MW507.08 g/mol
LogP0.36
Rot. Bonds9

About N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide

N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide (PubChem CID 167304634) has the molecular formula C24H39ClN8O2 and a molecular weight of 507.08 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide
PubChem CID167304634
Molecular FormulaC24H39ClN8O2
Molecular Weight507.08 g/mol
Exact Mass506.29
IUPAC NameN-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide
SMILESC[C@H](NC(=O)c1cccc(NCC2NNC(C3CCNCN3)N2CCO)c1)C1=C(Cl)CCCN1C
InChIInChI=1S/C24H39ClN8O2/c1-16(22-19(25)7-4-10-32(22)2)29-24(35)17-5-3-6-18(13-17)27-14-21-30-31-23(33(21)11-12-34)20-8-9-26-15-28-20/h3,5-6,13,16,20-21,23,26-28,30-31,34H,4,7-12,14-15H2,1-2H3,(H,29,35)/t16-,20?,21?,23?/m0/s1
InChIKeyPCJRMBGIJMUBKL-OUMZUKFISA-N
XLogP0.36
TPSA115.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.08
LogP ≤ 50.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide with MolForge

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Related Compounds

3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
CID 167304723
3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
CID 167304870
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CID 79707352
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CID 166874838
3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide
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CID 62656504
3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823120
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide?
The IUPAC name of N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide (CID 167304634) is N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide is C[C@H](NC(=O)c1cccc(NCC2NNC(C3CCNCN3)N2CCO)c1)C1=C(Cl)CCCN1C.
What is the InChIKey of N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide?
The InChIKey is PCJRMBGIJMUBKL-OUMZUKFISA-N. The full InChI is InChI=1S/C24H39ClN8O2/c1-16(22-19(25)7-4-10-32(22)2)29-24(35)17-5-3-6-18(13-17)27-14-21-30-31-23(33(21)11-12-34)20-8-9-26-15-28-20/h3,5-6,13,16,20-21,23,26-28,30-31,34H,4,7-12,14-15H2,1-2H3,(H,29,35)/t16-,20?,21?,23?/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide?
N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide has a molecular weight of 507.08 g/mol, XLogP of 0.36, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide is sourced from PubChem (CID 167304634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).