1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one

C37H46N4O3 — CID 118731366

IUPAC1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one
SMILESO=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C37H46N4O3/c42-36(41-29-32-15-8-7-14-31(32)28-35(41)37(43)40-24-26-44-27-25-40)18-6-1-2-11-19-38-20-22-39(23-21-38)34-17-10-9-16-33(34)30-12-4-3-5-13-30/h3-5,7-10,12-17,35H,1-2,6,11,18-29H2/t35-/m0/s1
InChIKeyKDGTZQSMJGIXJK-DHUJRADRSA-N
MW594.80 g/mol
LogP5.24
Rot. Bonds10

About 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one

1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one (PubChem CID 118731366) has the molecular formula C37H46N4O3 and a molecular weight of 594.80 g/mol. Its IUPAC name is 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one
PubChem CID118731366
Molecular FormulaC37H46N4O3
Molecular Weight594.80 g/mol
Exact Mass594.36
IUPAC Name1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one
SMILESO=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C37H46N4O3/c42-36(41-29-32-15-8-7-14-31(32)28-35(41)37(43)40-24-26-44-27-25-40)18-6-1-2-11-19-38-20-22-39(23-21-38)34-17-10-9-16-33(34)30-12-4-3-5-13-30/h3-5,7-10,12-17,35H,1-2,6,11,18-29H2/t35-/m0/s1
InChIKeyKDGTZQSMJGIXJK-DHUJRADRSA-N
XLogP5.24
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one?
The IUPAC name of 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one (CID 118731366) is 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one?
The canonical SMILES for 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one is O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1.
What is the InChIKey of 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one?
The InChIKey is KDGTZQSMJGIXJK-DHUJRADRSA-N. The full InChI is InChI=1S/C37H46N4O3/c42-36(41-29-32-15-8-7-14-31(32)28-35(41)37(43)40-24-26-44-27-25-40)18-6-1-2-11-19-38-20-22-39(23-21-38)34-17-10-9-16-33(34)30-12-4-3-5-13-30/h3-5,7-10,12-17,35H,1-2,6,11,18-29H2/t35-/m0/s1.
What are the key properties of 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one?
1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one has a molecular weight of 594.80 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 118731366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).