8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one

C28H34N4O4 — CID 156502773

IUPAC8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESO=C(c1ccc2c(c1)NCCN(C1CCOC1)C2=O)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C28H34N4O4/c33-26-17-31(12-8-25(26)30-11-7-19-3-1-2-4-21(19)16-30)27(34)20-5-6-23-24(15-20)29-10-13-32(28(23)35)22-9-14-36-18-22/h1-6,15,22,25-26,29,33H,7-14,16-18H2/t22?,25-,26-/m0/s1
InChIKeyGQQYCYSUCYYEOG-DDZRMCBLSA-N
MW490.60 g/mol
LogP1.98
Rot. Bonds3

About 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one

8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one (PubChem CID 156502773) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one
PubChem CID156502773
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESO=C(c1ccc2c(c1)NCCN(C1CCOC1)C2=O)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C28H34N4O4/c33-26-17-31(12-8-25(26)30-11-7-19-3-1-2-4-21(19)16-30)27(34)20-5-6-23-24(15-20)29-10-13-32(28(23)35)22-9-14-36-18-22/h1-6,15,22,25-26,29,33H,7-14,16-18H2/t22?,25-,26-/m0/s1
InChIKeyGQQYCYSUCYYEOG-DDZRMCBLSA-N
XLogP1.98
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The IUPAC name of 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one (CID 156502773) is 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The canonical SMILES for 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one is O=C(c1ccc2c(c1)NCCN(C1CCOC1)C2=O)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1.
What is the InChIKey of 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The InChIKey is GQQYCYSUCYYEOG-DDZRMCBLSA-N. The full InChI is InChI=1S/C28H34N4O4/c33-26-17-31(12-8-25(26)30-11-7-19-3-1-2-4-21(19)16-30)27(34)20-5-6-23-24(15-20)29-10-13-32(28(23)35)22-9-14-36-18-22/h1-6,15,22,25-26,29,33H,7-14,16-18H2/t22?,25-,26-/m0/s1.
What are the key properties of 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one has a molecular weight of 490.60 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-4-(oxolan-3-yl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 156502773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).