(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide

C23H28N4O2 — CID 92884501

IUPAC(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide
SMILESO=C(NC1CCCCCC1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1
InChIInChI=1S/C23H28N4O2/c28-23(26-17-9-3-1-2-4-10-17)16-8-7-13-27(14-16)22-21-20(24-15-25-22)18-11-5-6-12-19(18)29-21/h5-6,11-12,15-17H,1-4,7-10,13-14H2,(H,26,28)/t16-/m0/s1
InChIKeyBUPXCOQTFUZOES-INIZCTEOSA-N
MW392.50 g/mol
LogP4.43
Rot. Bonds3

About (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide

(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide (PubChem CID 92884501) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide
PubChem CID92884501
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide
SMILESO=C(NC1CCCCCC1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1
InChIInChI=1S/C23H28N4O2/c28-23(26-17-9-3-1-2-4-10-17)16-8-7-13-27(14-16)22-21-20(24-15-25-22)18-11-5-6-12-19(18)29-21/h5-6,11-12,15-17H,1-4,7-10,13-14H2,(H,26,28)/t16-/m0/s1
InChIKeyBUPXCOQTFUZOES-INIZCTEOSA-N
XLogP4.43
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide
CID 51661850
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326963
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 92897876
(3R)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[2-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 51661841
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 50835015
(3R)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[3-(N-ethylanilino)propyl]piperidine-3-carboxamide
CID 51661845
2-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-N-cyclopropylacetamide
CID 34042276
(2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 6546523
(3S)-N-cyclooctyl-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866194
N-(oxan-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 165431568
4-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 71968536
4-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 126800261

Frequently Asked Questions

What is the IUPAC name of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide (CID 92884501) is (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide is O=C(NC1CCCCCC1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1.
What is the InChIKey of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide?
The InChIKey is BUPXCOQTFUZOES-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O2/c28-23(26-17-9-3-1-2-4-10-17)16-8-7-13-27(14-16)22-21-20(24-15-25-22)18-11-5-6-12-19(18)29-21/h5-6,11-12,15-17H,1-4,7-10,13-14H2,(H,26,28)/t16-/m0/s1.
What are the key properties of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide?
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide is sourced from PubChem (CID 92884501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).