(3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide

C21H31N3O4 — CID 8546978

IUPAC(3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)CN1CCC[C@H](C(N)=O)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H31N3O4/c1-14(2)20(15-6-7-17-18(11-15)28-10-4-9-27-17)23-19(25)13-24-8-3-5-16(12-24)21(22)26/h6-7,11,14,16,20H,3-5,8-10,12-13H2,1-2H3,(H2,22,26)(H,23,25)/t16-,20+/m0/s1
InChIKeyKVGQXPGJLXBRAO-OXJNMPFZSA-N
MW389.50 g/mol
LogP1.86
Rot. Bonds6

About (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide

(3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 8546978) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide
PubChem CID8546978
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)CN1CCC[C@H](C(N)=O)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H31N3O4/c1-14(2)20(15-6-7-17-18(11-15)28-10-4-9-27-17)23-19(25)13-24-8-3-5-16(12-24)21(22)26/h6-7,11,14,16,20H,3-5,8-10,12-13H2,1-2H3,(H2,22,26)(H,23,25)/t16-,20+/m0/s1
InChIKeyKVGQXPGJLXBRAO-OXJNMPFZSA-N
XLogP1.86
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-hydroxypiperidin-1-yl)acetamide
CID 55409616
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 56574951
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 51924562
ethyl 4-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545853
ethyl 4-[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545873
1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 40855407
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(4-hydroxybutyl)piperazin-1-yl]acetamide
CID 95785955
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41154955
(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9305169
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide
CID 97079237
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580928

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide (CID 8546978) is (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide is CC(C)[C@@H](NC(=O)CN1CCC[C@H](C(N)=O)C1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide?
The InChIKey is KVGQXPGJLXBRAO-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14(2)20(15-6-7-17-18(11-15)28-10-4-9-27-17)23-19(25)13-24-8-3-5-16(12-24)21(22)26/h6-7,11,14,16,20H,3-5,8-10,12-13H2,1-2H3,(H2,22,26)(H,23,25)/t16-,20+/m0/s1.
What are the key properties of (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide?
(3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 8546978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).