(1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C18H31N7O — CID 72895401

IUPAC(1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCN1CCN(Cc2nnc(C3CCN(C(=O)C4(N)CC4)CC3)n2C)CC1
InChIInChI=1S/C18H31N7O/c1-22-9-11-24(12-10-22)13-15-20-21-16(23(15)2)14-3-7-25(8-4-14)17(26)18(19)5-6-18/h14H,3-13,19H2,1-2H3
InChIKeyRSPIWEGOONNGGZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP-0.24
Rot. Bonds4

About (1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 72895401) has the molecular formula C18H31N7O and a molecular weight of 361.49 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID72895401
Molecular FormulaC18H31N7O
Molecular Weight361.49 g/mol
Exact Mass361.26
IUPAC Name(1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCN1CCN(Cc2nnc(C3CCN(C(=O)C4(N)CC4)CC3)n2C)CC1
InChIInChI=1S/C18H31N7O/c1-22-9-11-24(12-10-22)13-15-20-21-16(23(15)2)14-3-7-25(8-4-14)17(26)18(19)5-6-18/h14H,3-13,19H2,1-2H3
InChIKeyRSPIWEGOONNGGZ-UHFFFAOYSA-N
XLogP-0.24
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 53598093
({5-[1-(aminoacetyl)-4-piperidinyl]-4-cyclopropyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine dihydrochloride
CID 70731082
4-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutanamide
CID 70777373
1-(cyclopropylcarbonyl)-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinecarboxamide
CID 72852342
1-[4-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 66509695
4-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]piperidin-4-amine
CID 70747482
1-[4-({2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]piperidino}carbonyl)piperidino]-1-ethanone
CID 87052169
4-[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-N-tert-butylpiperidine-1-carboxamide
CID 134797172
2-[4-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butanamide
CID 71933044
(2S)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide
CID 97564074
1-[4-[(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 132376873
({4-ethyl-5-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 72924127

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 72895401) is (1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is CN1CCN(Cc2nnc(C3CCN(C(=O)C4(N)CC4)CC3)n2C)CC1.
What is the InChIKey of (1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is RSPIWEGOONNGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O/c1-22-9-11-24(12-10-22)13-15-20-21-16(23(15)2)14-3-7-25(8-4-14)17(26)18(19)5-6-18/h14H,3-13,19H2,1-2H3.
What are the key properties of (1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 361.49 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 72895401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).