4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide

C20H30N4O3 — CID 142428278

IUPAC4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H30N4O3/c1-16(25)23-8-4-9-24(12-11-23)20(27)21-13-19(26)15-22-10-7-17-5-2-3-6-18(17)14-22/h2-3,5-6,19,26H,4,7-15H2,1H3,(H,21,27)/t19-/m0/s1
InChIKeyHHBIQRCKJARDOT-IBGZPJMESA-N
MW374.49 g/mol
LogP0.67
Rot. Bonds4

About 4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide (PubChem CID 142428278) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide
PubChem CID142428278
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H30N4O3/c1-16(25)23-8-4-9-24(12-11-23)20(27)21-13-19(26)15-22-10-7-17-5-2-3-6-18(17)14-22/h2-3,5-6,19,26H,4,7-15H2,1H3,(H,21,27)/t19-/m0/s1
InChIKeyHHBIQRCKJARDOT-IBGZPJMESA-N
XLogP0.67
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide (CID 142428278) is 4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1.
What is the InChIKey of 4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HHBIQRCKJARDOT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30N4O3/c1-16(25)23-8-4-9-24(12-11-23)20(27)21-13-19(26)15-22-10-7-17-5-2-3-6-18(17)14-22/h2-3,5-6,19,26H,4,7-15H2,1H3,(H,21,27)/t19-/m0/s1.
What are the key properties of 4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 142428278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).