(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

C23H26N4O3 — CID 167003730

IUPAC(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
SMILESC[C@H]1[C@H]2C(=O)Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cnc3[C@@H]12
InChIInChI=1S/C23H26N4O3/c1-13-19-20(13)23(30)26-18-8-16(9-24-21(18)19)22(29)25-10-17(28)12-27-7-6-14-4-2-3-5-15(14)11-27/h2-5,8-9,13,17,19-20,28H,6-7,10-12H2,1H3,(H,25,29)(H,26,30)/t13-,17+,19+,20-/m1/s1
InChIKeyIRGUARACLFHJOP-ISHJAKKSSA-N
MW406.49 g/mol
LogP1.53
Rot. Bonds5

About (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

(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 (PubChem CID 167003730) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167003730
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(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
SMILESC[C@H]1[C@H]2C(=O)Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cnc3[C@@H]12
InChIInChI=1S/C23H26N4O3/c1-13-19-20(13)23(30)26-18-8-16(9-24-21(18)19)22(29)25-10-17(28)12-27-7-6-14-4-2-3-5-15(14)11-27/h2-5,8-9,13,17,19-20,28H,6-7,10-12H2,1H3,(H,25,29)(H,26,30)/t13-,17+,19+,20-/m1/s1
InChIKeyIRGUARACLFHJOP-ISHJAKKSSA-N
XLogP1.53
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
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
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
CID 146707166
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide
CID 167003506
2-(azetidin-3-ylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methylpyridine-4-carboxamide
CID 139296854
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]-3'-ethoxy-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide
CID 167003107
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide
CID 118552455
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
CID 118554065
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]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 123451989

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H]2C(=O)Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cnc3[C@@H]12.
What is the InChIKey of (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?
The InChIKey is IRGUARACLFHJOP-ISHJAKKSSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-13-19-20(13)23(30)26-18-8-16(9-24-21(18)19)22(29)25-10-17(28)12-27-7-6-14-4-2-3-5-15(14)11-27/h2-5,8-9,13,17,19-20,28H,6-7,10-12H2,1H3,(H,25,29)(H,26,30)/t13-,17+,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.49 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167003730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).