[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone

C23H32N4O2 — CID 131937745

IUPAC[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
SMILESCCc1oc(C(=O)N2CCCN(c3ccncc3C)CC2)cc1CN1CCCC1
InChIInChI=1S/C23H32N4O2/c1-3-21-19(17-25-9-4-5-10-25)15-22(29-21)23(28)27-12-6-11-26(13-14-27)20-7-8-24-16-18(20)2/h7-8,15-16H,3-6,9-14,17H2,1-2H3
InChIKeyPMHPMVRTYQEGQY-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.49
Rot. Bonds5

About [5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone

[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone (PubChem CID 131937745) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is [5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
PubChem CID131937745
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
SMILESCCc1oc(C(=O)N2CCCN(c3ccncc3C)CC2)cc1CN1CCCC1
InChIInChI=1S/C23H32N4O2/c1-3-21-19(17-25-9-4-5-10-25)15-22(29-21)23(28)27-12-6-11-26(13-14-27)20-7-8-24-16-18(20)2/h7-8,15-16H,3-6,9-14,17H2,1-2H3
InChIKeyPMHPMVRTYQEGQY-UHFFFAOYSA-N
XLogP3.49
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 1093415
[4-(5-ethyl-4-methylfuran-2-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 71967719
1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane
CID 70724320
6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157018108
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 50969950
N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119063057
(3S,6R)-6-amino-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepane-3-carboxylic acid;dihydrochloride
CID 171339464
(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 50952901

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone (CID 131937745) is [5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone is CCc1oc(C(=O)N2CCCN(c3ccncc3C)CC2)cc1CN1CCCC1.
What is the InChIKey of [5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PMHPMVRTYQEGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-21-19(17-25-9-4-5-10-25)15-22(29-21)23(28)27-12-6-11-26(13-14-27)20-7-8-24-16-18(20)2/h7-8,15-16H,3-6,9-14,17H2,1-2H3.
What are the key properties of [5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 396.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 131937745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).