6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

C16H23N3O4 — CID 2771843

IUPAC6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13-6-5-12(11-17-13)14(20)21/h5-6,11H,4,7-10H2,1-3H3,(H,20,21)
InChIKeyIEMWYVYZRRMOFM-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.23
Rot. Bonds2

About 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid (PubChem CID 2771843) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
PubChem CID2771843
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13-6-5-12(11-17-13)14(20)21/h5-6,11H,4,7-10H2,1-3H3,(H,20,21)
InChIKeyIEMWYVYZRRMOFM-UHFFFAOYSA-N
XLogP2.23
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate
CID 68647817
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961
6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 131441818
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid (CID 2771843) is 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)O)cn2)CC1.
What is the InChIKey of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IEMWYVYZRRMOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13-6-5-12(11-17-13)14(20)21/h5-6,11H,4,7-10H2,1-3H3,(H,20,21).
What are the key properties of 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 2771843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).