N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide

C26H32N4O4 — CID 167003504

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
SMILESCC(C)N1CC2(C1)Oc1ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc1NC2=O
InChIInChI=1S/C26H32N4O4/c1-17(2)30-15-26(16-30)25(33)28-22-11-19(7-8-23(22)34-26)24(32)27-12-21(31)14-29-10-9-18-5-3-4-6-20(18)13-29/h3-8,11,17,21,31H,9-10,12-16H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyDZKUSKADDUAFGV-UHFFFAOYSA-N
MW464.57 g/mol
LogP1.63
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide (PubChem CID 167003504) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
PubChem CID167003504
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
SMILESCC(C)N1CC2(C1)Oc1ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc1NC2=O
InChIInChI=1S/C26H32N4O4/c1-17(2)30-15-26(16-30)25(33)28-22-11-19(7-8-23(22)34-26)24(32)27-12-21(31)14-29-10-9-18-5-3-4-6-20(18)13-29/h3-8,11,17,21,31H,9-10,12-16H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyDZKUSKADDUAFGV-UHFFFAOYSA-N
XLogP1.63
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
CID 167003487
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide
CID 167003506
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3'-ethoxy-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide
CID 167003107
1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
CID 167003151
1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one
CID 170075160
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
(1R,1aR,7bS)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-2-oxo-1,1a,3,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-5-carboxamide
CID 167003730
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(oxan-4-yl)propyl]benzamide
CID 147751852
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 123451989
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide (CID 167003504) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide is CC(C)N1CC2(C1)Oc1ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc1NC2=O.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?
The InChIKey is DZKUSKADDUAFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-17(2)30-15-26(16-30)25(33)28-22-11-19(7-8-23(22)34-26)24(32)27-12-21(31)14-29-10-9-18-5-3-4-6-20(18)13-29/h3-8,11,17,21,31H,9-10,12-16H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide is sourced from PubChem (CID 167003504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).