(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

C22H30ClN5O4 — CID 28955899

IUPAC(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
SMILESCOc1ccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)c(Cl)c1OC
InChIInChI=1S/C22H30ClN5O4/c1-30-16-6-5-15(20(23)21(16)31-2)14-27-10-8-19-26-25-18(28(19)12-11-27)7-9-24-22(29)17-4-3-13-32-17/h5-6,17H,3-4,7-14H2,1-2H3,(H,24,29)/t17-/m0/s1
InChIKeyASRSEFAMCKLRMH-KRWDZBQOSA-N
MW463.97 g/mol
LogP1.84
Rot. Bonds8

About (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

(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 (PubChem CID 28955899) has the molecular formula C22H30ClN5O4 and a molecular weight of 463.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID28955899
Molecular FormulaC22H30ClN5O4
Molecular Weight463.97 g/mol
Exact Mass463.20
IUPAC Name(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
SMILESCOc1ccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)c(Cl)c1OC
InChIInChI=1S/C22H30ClN5O4/c1-30-16-6-5-15(20(23)21(16)31-2)14-27-10-8-19-26-25-18(28(19)12-11-27)7-9-24-22(29)17-4-3-13-32-17/h5-6,17H,3-4,7-14H2,1-2H3,(H,24,29)/t17-/m0/s1
InChIKeyASRSEFAMCKLRMH-KRWDZBQOSA-N
XLogP1.84
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 45171593
N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 45200336
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
(2R)-N-[2-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 42430511
N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]oxolane-2-carboxamide
CID 110789686
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-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 31015466
N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 26280459
2-(4-fluorophenyl)-N-[2-[7-[(2-methoxynaphthalen-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 26359094
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-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
CID 56853541

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)c(Cl)c1OC.
What is the InChIKey of (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?
The InChIKey is ASRSEFAMCKLRMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30ClN5O4/c1-30-16-6-5-15(20(23)21(16)31-2)14-27-10-8-19-26-25-18(28(19)12-11-27)7-9-24-22(29)17-4-3-13-32-17/h5-6,17H,3-4,7-14H2,1-2H3,(H,24,29)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.97 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 28955899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).