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

C24H32N4O2 — CID 142428233

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C24H32N4O2/c29-23(19-26-14-11-20-7-4-5-8-21(20)18-26)17-25-24(30)28-13-6-12-27(15-16-28)22-9-2-1-3-10-22/h1-5,7-10,23,29H,6,11-19H2,(H,25,30)
InChIKeyJCBQHEUBFGHFAE-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.33
Rot. Bonds5

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 142428233) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide
PubChem CID142428233
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C24H32N4O2/c29-23(19-26-14-11-20-7-4-5-8-21(20)18-26)17-25-24(30)28-13-6-12-27(15-16-28)22-9-2-1-3-10-22/h1-5,7-10,23,29H,6,11-19H2,(H,25,30)
InChIKeyJCBQHEUBFGHFAE-UHFFFAOYSA-N
XLogP2.33
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylurea
CID 38886168
(R)-1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(phenylamino)pyridin-2(1H)-one
CID 76684720
1-((3-((cyclopentylamino)methyl)phenyl)amino)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 86729232
1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 155543486
4-anilino-1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridin-2-one
CID 134152430
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylurea
CID 38886171
2-anilino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
CID 117835361
US11365205, Example 33
CID 139513107
US11365205, Example 3
CID 139527146
US11485731, Example 1CO
CID 142428214
US11485731, Example 1J
CID 142428238
US11485731, Example 1CL
CID 142428263

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide (CID 142428233) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is JCBQHEUBFGHFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c29-23(19-26-14-11-20-7-4-5-8-21(20)18-26)17-25-24(30)28-13-6-12-27(15-16-28)22-9-2-1-3-10-22/h1-5,7-10,23,29H,6,11-19H2,(H,25,30).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 142428233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).