2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid

C19H29N3O3 — CID 72877130

IUPAC2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCCN(C3CCCCC3)CC2)cn1
InChIInChI=1S/C19H29N3O3/c1-25-17-9-8-15(14-20-17)18(19(23)24)22-11-5-10-21(12-13-22)16-6-3-2-4-7-16/h8-9,14,16,18H,2-7,10-13H2,1H3,(H,23,24)
InChIKeyBGPBPBPQVLLUDZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.56
Rot. Bonds5

About 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid

2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid (PubChem CID 72877130) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid
PubChem CID72877130
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCCN(C3CCCCC3)CC2)cn1
InChIInChI=1S/C19H29N3O3/c1-25-17-9-8-15(14-20-17)18(19(23)24)22-11-5-10-21(12-13-22)16-6-3-2-4-7-16/h8-9,14,16,18H,2-7,10-13H2,1H3,(H,23,24)
InChIKeyBGPBPBPQVLLUDZ-UHFFFAOYSA-N
XLogP2.56
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid?
The IUPAC name of 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid (CID 72877130) is 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid.
What is the SMILES notation for 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid?
The canonical SMILES for 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid is COc1ccc(C(C(=O)O)N2CCCN(C3CCCCC3)CC2)cn1.
What is the InChIKey of 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid?
The InChIKey is BGPBPBPQVLLUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-25-17-9-8-15(14-20-17)18(19(23)24)22-11-5-10-21(12-13-22)16-6-3-2-4-7-16/h8-9,14,16,18H,2-7,10-13H2,1H3,(H,23,24).
What are the key properties of 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid?
2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid has a molecular weight of 347.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxy-3-pyridinyl)acetic acid is sourced from PubChem (CID 72877130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).