(3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid

C21H30N4O2 — CID 171385625

IUPAC(3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid
SMILESCc1cc(C)c(CN2C[C@@H](C(=O)O)CC[C@@H](N(C)C)C2)c(-n2cccn2)c1
InChIInChI=1S/C21H30N4O2/c1-15-10-16(2)19(20(11-15)25-9-5-8-22-25)14-24-12-17(21(26)27)6-7-18(13-24)23(3)4/h5,8-11,17-18H,6-7,12-14H2,1-4H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyNGKCQDHSYVYYGL-ZWKOTPCHSA-N
MW370.50 g/mol
LogP2.72
Rot. Bonds5

About (3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid

(3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid (PubChem CID 171385625) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid
PubChem CID171385625
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid
SMILESCc1cc(C)c(CN2C[C@@H](C(=O)O)CC[C@@H](N(C)C)C2)c(-n2cccn2)c1
InChIInChI=1S/C21H30N4O2/c1-15-10-16(2)19(20(11-15)25-9-5-8-22-25)14-24-12-17(21(26)27)6-7-18(13-24)23(3)4/h5,8-11,17-18H,6-7,12-14H2,1-4H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyNGKCQDHSYVYYGL-ZWKOTPCHSA-N
XLogP2.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid?
The IUPAC name of (3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid (CID 171385625) is (3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid?
The canonical SMILES for (3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid is Cc1cc(C)c(CN2C[C@@H](C(=O)O)CC[C@@H](N(C)C)C2)c(-n2cccn2)c1.
What is the InChIKey of (3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid?
The InChIKey is NGKCQDHSYVYYGL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15-10-16(2)19(20(11-15)25-9-5-8-22-25)14-24-12-17(21(26)27)6-7-18(13-24)23(3)4/h5,8-11,17-18H,6-7,12-14H2,1-4H3,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of (3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid?
(3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid has a molecular weight of 370.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(dimethylamino)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]azepane-3-carboxylic acid is sourced from PubChem (CID 171385625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).