2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide

C27H35N3O5 — CID 54621117

IUPAC2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
SMILESCOc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)O3)c1
InChIInChI=1S/C27H35N3O5/c1-17-14-30(18(2)16-31)27(33)23-12-21(20-6-5-7-22(11-20)34-4)13-28-26(23)35-24(17)15-29(3)25(32)10-19-8-9-19/h5-7,11-13,17-19,24,31H,8-10,14-16H2,1-4H3/t17-,18-,24+/m1/s1
InChIKeyQTELOAMSFJGCTO-GGUMNFRJSA-N
MW481.59 g/mol
LogP3.24
Rot. Bonds8

About 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide

2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide (PubChem CID 54621117) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
PubChem CID54621117
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
SMILESCOc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)O3)c1
InChIInChI=1S/C27H35N3O5/c1-17-14-30(18(2)16-31)27(33)23-12-21(20-6-5-7-22(11-20)34-4)13-28-26(23)35-24(17)15-29(3)25(32)10-19-8-9-19/h5-7,11-13,17-19,24,31H,8-10,14-16H2,1-4H3/t17-,18-,24+/m1/s1
InChIKeyQTELOAMSFJGCTO-GGUMNFRJSA-N
XLogP3.24
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide with MolForge

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Related Compounds

N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide
CID 54627618
N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 54626168
(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54630051
N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
CID 54622086
N-[[(2S,3S)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
CID 54622079
3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54621351
2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54623811
(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 44617724
(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54621381
N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-2-ylacetamide
CID 54624087
2-(dimethylamino)-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54620757
(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622198

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide (CID 54621117) is 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide is COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)O3)c1.
What is the InChIKey of 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide?
The InChIKey is QTELOAMSFJGCTO-GGUMNFRJSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-17-14-30(18(2)16-31)27(33)23-12-21(20-6-5-7-22(11-20)34-4)13-28-26(23)35-24(17)15-29(3)25(32)10-19-8-9-19/h5-7,11-13,17-19,24,31H,8-10,14-16H2,1-4H3/t17-,18-,24+/m1/s1.
What are the key properties of 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide?
2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide has a molecular weight of 481.59 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 54621117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).