N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide

C44H62N8O8 — CID 167692979

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CC(C(=O)N2C3CCC2COC3)C1.O=C(NCC(O)CN1CCc2ccccc2C1)N1CC(C(=O)N2CCOCC2)C1
InChIInChI=1S/C23H32N4O4.C21H30N4O4/c28-21(13-25-8-7-16-3-1-2-4-17(16)10-25)9-24-23(30)26-11-18(12-26)22(29)27-19-5-6-20(27)15-31-14-19;26-19(15-23-6-5-16-3-1-2-4-17(16)12-23)11-22-21(28)25-13-18(14-25)20(27)24-7-9-29-10-8-24/h1-4,18-21,28H,5-15H2,(H,24,30);1-4,18-19,26H,5-15H2,(H,22,28)
InChIKeyXFONUDPMTYWORT-UHFFFAOYSA-N
MW831.03 g/mol
LogP0.34
Rot. Bonds10

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide (PubChem CID 167692979) has the molecular formula C44H62N8O8 and a molecular weight of 831.03 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide
PubChem CID167692979
Molecular FormulaC44H62N8O8
Molecular Weight831.03 g/mol
Exact Mass830.47
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CC(C(=O)N2C3CCC2COC3)C1.O=C(NCC(O)CN1CCc2ccccc2C1)N1CC(C(=O)N2CCOCC2)C1
InChIInChI=1S/C23H32N4O4.C21H30N4O4/c28-21(13-25-8-7-16-3-1-2-4-17(16)10-25)9-24-23(30)26-11-18(12-26)22(29)27-19-5-6-20(27)15-31-14-19;26-19(15-23-6-5-16-3-1-2-4-17(16)12-23)11-22-21(28)25-13-18(14-25)20(27)24-7-9-29-10-8-24/h1-4,18-21,28H,5-15H2,(H,24,30);1-4,18-19,26H,5-15H2,(H,22,28)
InChIKeyXFONUDPMTYWORT-UHFFFAOYSA-N
XLogP0.34
TPSA170.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500831.03
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane
CID 158609349
[1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 142428252
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;sulfane
CID 159383802
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(morpholine-4-carbonyl)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123488188
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]oxane-3-carboxamide
CID 122136771
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
CID 109478463
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane
CID 162157988
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide
CID 142428249
3-(2,3-dihydro-1H-imidazol-4-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide
CID 142428276
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
CID 157197440

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide (CID 167692979) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)N1CC(C(=O)N2C3CCC2COC3)C1.O=C(NCC(O)CN1CCc2ccccc2C1)N1CC(C(=O)N2CCOCC2)C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide?
The InChIKey is XFONUDPMTYWORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4.C21H30N4O4/c28-21(13-25-8-7-16-3-1-2-4-17(16)10-25)9-24-23(30)26-11-18(12-26)22(29)27-19-5-6-20(27)15-31-14-19;26-19(15-23-6-5-16-3-1-2-4-17(16)12-23)11-22-21(28)25-13-18(14-25)20(27)24-7-9-29-10-8-24/h1-4,18-21,28H,5-15H2,(H,24,30);1-4,18-19,26H,5-15H2,(H,22,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide has a molecular weight of 831.03 g/mol, XLogP of 0.34, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide is sourced from PubChem (CID 167692979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).