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

C26H31N3O5 — CID 167003107

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3'-ethoxy-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide
SMILESCCOC1CC2(C1)Oc1ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc1NC2=O
InChIInChI=1S/C26H31N3O5/c1-2-33-21-12-26(13-21)25(32)28-22-11-18(7-8-23(22)34-26)24(31)27-14-20(30)16-29-10-9-17-5-3-4-6-19(17)15-29/h3-8,11,20-21,30H,2,9-10,12-16H2,1H3,(H,27,31)(H,28,32)/t20-,21?,26?/m0/s1
InChIKeyCHPIDVIKVXFNFN-XHHNVCIESA-N
MW465.55 g/mol
LogP2.10
Rot. Bonds7

About 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

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 (PubChem CID 167003107) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3'-ethoxy-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide
PubChem CID167003107
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3'-ethoxy-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide
SMILESCCOC1CC2(C1)Oc1ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc1NC2=O
InChIInChI=1S/C26H31N3O5/c1-2-33-21-12-26(13-21)25(32)28-22-11-18(7-8-23(22)34-26)24(31)27-14-20(30)16-29-10-9-17-5-3-4-6-19(17)15-29/h3-8,11,20-21,30H,2,9-10,12-16H2,1H3,(H,27,31)(H,28,32)/t20-,21?,26?/m0/s1
InChIKeyCHPIDVIKVXFNFN-XHHNVCIESA-N
XLogP2.10
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
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
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
tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate
CID 90245499
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(oxan-4-yl)propyl]benzamide
CID 147751852
4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 147948178
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC1CC2(C1)Oc1ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc1NC2=O.
What is the InChIKey of 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?
The InChIKey is CHPIDVIKVXFNFN-XHHNVCIESA-N. The full InChI is InChI=1S/C26H31N3O5/c1-2-33-21-12-26(13-21)25(32)28-22-11-18(7-8-23(22)34-26)24(31)27-14-20(30)16-29-10-9-17-5-3-4-6-19(17)15-29/h3-8,11,20-21,30H,2,9-10,12-16H2,1H3,(H,27,31)(H,28,32)/t20-,21?,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 465.55 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167003107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).