N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

C18H28N4O3 — CID 91779886

IUPACN-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
SMILESCn1cc(C(NC(=O)CCN2CCCCCC2=O)C2CC(O)C2)cn1
InChIInChI=1S/C18H28N4O3/c1-21-12-14(11-19-21)18(13-9-15(23)10-13)20-16(24)6-8-22-7-4-2-3-5-17(22)25/h11-13,15,18,23H,2-10H2,1H3,(H,20,24)
InChIKeySEKCRHMJOLASIC-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.14
Rot. Bonds6

About N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide (PubChem CID 91779886) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
PubChem CID91779886
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
SMILESCn1cc(C(NC(=O)CCN2CCCCCC2=O)C2CC(O)C2)cn1
InChIInChI=1S/C18H28N4O3/c1-21-12-14(11-19-21)18(13-9-15(23)10-13)20-16(24)6-8-22-7-4-2-3-5-17(22)25/h11-13,15,18,23H,2-10H2,1H3,(H,20,24)
InChIKeySEKCRHMJOLASIC-UHFFFAOYSA-N
XLogP1.14
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide?
The IUPAC name of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide (CID 91779886) is N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide.
What is the SMILES notation for N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide?
The canonical SMILES for N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide is Cn1cc(C(NC(=O)CCN2CCCCCC2=O)C2CC(O)C2)cn1.
What is the InChIKey of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide?
The InChIKey is SEKCRHMJOLASIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-21-12-14(11-19-21)18(13-9-15(23)10-13)20-16(24)6-8-22-7-4-2-3-5-17(22)25/h11-13,15,18,23H,2-10H2,1H3,(H,20,24).
What are the key properties of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide?
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide has a molecular weight of 348.45 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide is sourced from PubChem (CID 91779886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).