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

C19H30N4O2 — CID 142428263

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)NCC(O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H30N4O2/c1-21-8-4-9-23(12-11-21)19(25)20-13-18(24)15-22-10-7-16-5-2-3-6-17(16)14-22/h2-3,5-6,18,24H,4,7-15H2,1H3,(H,20,25)
InChIKeyFOYOCSRIXYKFEO-UHFFFAOYSA-N
MW346.48 g/mol
LogP0.75
Rot. Bonds4

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide (PubChem CID 142428263) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide
PubChem CID142428263
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)NCC(O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H30N4O2/c1-21-8-4-9-23(12-11-21)19(25)20-13-18(24)15-22-10-7-16-5-2-3-6-17(16)14-22/h2-3,5-6,18,24H,4,7-15H2,1H3,(H,20,25)
InChIKeyFOYOCSRIXYKFEO-UHFFFAOYSA-N
XLogP0.75
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Methylamino)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
CID 43187900
US11485731, Example 1BU
CID 142428207
N-benzyl-4-(2-hydroxyethyl)-1-piperazinecarboxamide
CID 6457755
US11485731, Example 1BF
CID 142428361
US11365205, Example 15
CID 139513118
US11365205, Example 44
CID 139526801
US11365205, Example 16
CID 139526830
US11365205, Example 20
CID 139527011
US11485731, Example 1AO
CID 142428206
US11485731, Example 1CO
CID 142428214
US11485731, Example 1AX
CID 142428223
US11485731, Example 1S
CID 142428233

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide (CID 142428263) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)NCC(O)CN2CCc3ccccc3C2)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is FOYOCSRIXYKFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-21-8-4-9-23(12-11-21)19(25)20-13-18(24)15-22-10-7-16-5-2-3-6-17(16)14-22/h2-3,5-6,18,24H,4,7-15H2,1H3,(H,20,25).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 346.48 g/mol, XLogP of 0.75, 4 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-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 142428263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).