N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide

C22H30ClN5O3 — CID 30852389

IUPACN-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESCOc1cc(Cl)c(CN2CCc3nnc(CCNC(=O)C4CCC4)n3CC2)cc1OC
InChIInChI=1S/C22H30ClN5O3/c1-30-18-12-16(17(23)13-19(18)31-2)14-27-9-7-21-26-25-20(28(21)11-10-27)6-8-24-22(29)15-4-3-5-15/h12-13,15H,3-11,14H2,1-2H3,(H,24,29)
InChIKeyLJGIZQWYBGSPMT-UHFFFAOYSA-N
MW447.97 g/mol
LogP2.47
Rot. Bonds8

About N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide

N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (PubChem CID 30852389) has the molecular formula C22H30ClN5O3 and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
PubChem CID30852389
Molecular FormulaC22H30ClN5O3
Molecular Weight447.97 g/mol
Exact Mass447.20
IUPAC NameN-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESCOc1cc(Cl)c(CN2CCc3nnc(CCNC(=O)C4CCC4)n3CC2)cc1OC
InChIInChI=1S/C22H30ClN5O3/c1-30-18-12-16(17(23)13-19(18)31-2)14-27-9-7-21-26-25-20(28(21)11-10-27)6-8-24-22(29)15-4-3-5-15/h12-13,15H,3-11,14H2,1-2H3,(H,24,29)
InChIKeyLJGIZQWYBGSPMT-UHFFFAOYSA-N
XLogP2.47
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide with MolForge

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Related Compounds

(2S)-N-[2-[7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 28955899
N-[2-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 29087210
N-[2-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 26281014
N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 42274907
N-[2-[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide
CID 45224450
N-[2-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 29213851
N-[2-[7-[(2,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-3-carboxamide
CID 26275867
N-[2-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 126465767
N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 45178255
N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45220615
N-[2-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 42347720
4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 119839640

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (CID 30852389) is N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is COc1cc(Cl)c(CN2CCc3nnc(CCNC(=O)C4CCC4)n3CC2)cc1OC.
What is the InChIKey of N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is LJGIZQWYBGSPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3/c1-30-18-12-16(17(23)13-19(18)31-2)14-27-9-7-21-26-25-20(28(21)11-10-27)6-8-24-22(29)15-4-3-5-15/h12-13,15H,3-11,14H2,1-2H3,(H,24,29).
What are the key properties of N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 447.97 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 30852389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).