7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide

C19H31N5O2 — CID 155901437

IUPAC7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide
SMILESCNC(=O)N1CCc2cc(C(=O)NC(C)C)c(NCC(C)C)nc2CC1
InChIInChI=1S/C19H31N5O2/c1-12(2)11-21-17-15(18(25)22-13(3)4)10-14-6-8-24(19(26)20-5)9-7-16(14)23-17/h10,12-13H,6-9,11H2,1-5H3,(H,20,26)(H,21,23)(H,22,25)
InChIKeyMTSQOCSAMSQLPG-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.03
Rot. Bonds5

About 7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide

7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide (PubChem CID 155901437) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide.

Molecular Properties

Compound Name7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide
PubChem CID155901437
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide
SMILESCNC(=O)N1CCc2cc(C(=O)NC(C)C)c(NCC(C)C)nc2CC1
InChIInChI=1S/C19H31N5O2/c1-12(2)11-21-17-15(18(25)22-13(3)4)10-14-6-8-24(19(26)20-5)9-7-16(14)23-17/h10,12-13H,6-9,11H2,1-5H3,(H,20,26)(H,21,23)(H,22,25)
InChIKeyMTSQOCSAMSQLPG-UHFFFAOYSA-N
XLogP2.03
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118745862
7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide
CID 97406126
7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118745863
7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97411572
7-(cyclopropylmethyl)-N,N-dimethyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155847292
2-(cyclopropylmethylamino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155846843
2-(5-methylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 115327353
3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155826441
4-[(3-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid
CID 81065817
2-(dimethylamino)-7-(2-phenylethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155848209
2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 62710159
2-(2,2-dimethylbutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 103464835

Frequently Asked Questions

What is the IUPAC name of 7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide?
The IUPAC name of 7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide (CID 155901437) is 7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide.
What is the SMILES notation for 7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide?
The canonical SMILES for 7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide is CNC(=O)N1CCc2cc(C(=O)NC(C)C)c(NCC(C)C)nc2CC1.
What is the InChIKey of 7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide?
The InChIKey is MTSQOCSAMSQLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-12(2)11-21-17-15(18(25)22-13(3)4)10-14-6-8-24(19(26)20-5)9-7-16(14)23-17/h10,12-13H,6-9,11H2,1-5H3,(H,20,26)(H,21,23)(H,22,25).
What are the key properties of 7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide?
7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide has a molecular weight of 361.49 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide is sourced from PubChem (CID 155901437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).