(2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate

C26H30N8O3 — CID 66600945

IUPAC(2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCn1nc2ccccc2c1COC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C26H30N8O3/c1-31-24(20-4-2-3-5-21(20)29-31)17-37-26(36)34-14-12-32(13-15-34)19-8-10-33(11-9-19)25(35)18-6-7-22-23(16-18)28-30-27-22/h2-7,16,19H,8-15,17H2,1H3,(H,27,28,30)
InChIKeyGLHKMIUXOMQJLF-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.40
Rot. Bonds4

About (2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate

(2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 66600945) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is (2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID66600945
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name(2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCn1nc2ccccc2c1COC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C26H30N8O3/c1-31-24(20-4-2-3-5-21(20)29-31)17-37-26(36)34-14-12-32(13-15-34)19-8-10-33(11-9-19)25(35)18-6-7-22-23(16-18)28-30-27-22/h2-7,16,19H,8-15,17H2,1H3,(H,27,28,30)
InChIKeyGLHKMIUXOMQJLF-UHFFFAOYSA-N
XLogP2.40
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 66600943
[2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 66600840
[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 87068474
2H-benzotriazol-5-yl-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methanone
CID 56910480
ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074667
1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 66600974
2H-benzotriazol-5-yl-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 56903524
[4-(azepan-1-yl)piperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110667059
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2H-benzotriazol-5-yl-[4-(1-methylindol-4-yl)oxypiperidin-1-yl]methanone
CID 126951864
3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157026
[4-(trifluoromethoxy)phenyl]methyl (3aS,7aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118270218

Frequently Asked Questions

What is the IUPAC name of (2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of (2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (CID 66600945) is (2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for (2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for (2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is Cn1nc2ccccc2c1COC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.
What is the InChIKey of (2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is GLHKMIUXOMQJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-31-24(20-4-2-3-5-21(20)29-31)17-37-26(36)34-14-12-32(13-15-34)19-8-10-33(11-9-19)25(35)18-6-7-22-23(16-18)28-30-27-22/h2-7,16,19H,8-15,17H2,1H3,(H,27,28,30).
What are the key properties of (2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
(2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66600945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).