N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide

C29H36N4O6 — CID 70334209

IUPACN-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide
SMILESCCO[C@H]1OC(=O)CC1NC(=O)C1C2CCC(C2)N1C(=O)C(NC(=O)c1nccc2ccccc12)C(C)(C)C
InChIInChI=1S/C29H36N4O6/c1-5-38-28-20(15-21(34)39-28)31-26(36)23-17-10-11-18(14-17)33(23)27(37)24(29(2,3)4)32-25(35)22-19-9-7-6-8-16(19)12-13-30-22/h6-9,12-13,17-18,20,23-24,28H,5,10-11,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17?,18?,20?,23?,24?,28-/m0/s1
InChIKeyRFIXNOHVDSHQOK-LOQKYZCQSA-N
MW536.63 g/mol
LogP2.55
Rot. Bonds7

About N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide

N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide (PubChem CID 70334209) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide
PubChem CID70334209
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC NameN-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide
SMILESCCO[C@H]1OC(=O)CC1NC(=O)C1C2CCC(C2)N1C(=O)C(NC(=O)c1nccc2ccccc12)C(C)(C)C
InChIInChI=1S/C29H36N4O6/c1-5-38-28-20(15-21(34)39-28)31-26(36)23-17-10-11-18(14-17)33(23)27(37)24(29(2,3)4)32-25(35)22-19-9-7-6-8-16(19)12-13-30-22/h6-9,12-13,17-18,20,23-24,28H,5,10-11,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17?,18?,20?,23?,24?,28-/m0/s1
InChIKeyRFIXNOHVDSHQOK-LOQKYZCQSA-N
XLogP2.55
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide with MolForge

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Related Compounds

Pralnacasan
CID 153270
(4S,7S,11aS)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-7-(isoquinoline-1-carboxamido)-6-oxo-decahydro-[1,4]oxazino[4,3-a]azocine-4-carboxamide
CID 44405566
(4S,7S,11aS)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-7-(isoquinoline-1-carboxamido)-2-(methylsulfonyl)-6-oxo-decahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 44405637
(4S,7S,11aS)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-7-(isoquinoline-1-carboxamido)-6-oxo-decahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 44405740
(4S,7S,11aS)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-7-(isoquinoline-1-carboxamido)-6-oxo-1,3,4,6,7,8,11,11a-octahydro-[1,4]oxazino[4,3-a]azocine-4-carboxamide
CID 44405784
N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]isoquinoline-1-carboxamide
CID 44403316
(S)-3-((4S,7S,11aS,Z)-7-(isoquinoline-1-carboxamido)-6-oxo-1,3,4,6,7,8,11,11a-octahydro-[1,4]oxazino[4,3-a]azocine-4-carboxamido)-4-oxobutanoic acid
CID 44428502
N-((S,Z)-1-(2-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-ylamino)-2-oxoethyl)-2-oxo-1,2,3,4,7,8-hexahydroazocin-3-yl)isoquinoline-1-carboxamide
CID 44428504
N-((S,Z)-1-(2-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-ylamino)-2-oxoethyl)-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-yl)isoquinoline-1-carboxamide
CID 44428506
(3S,6S,10aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-6-(isoquinoline-1-carbonylamino)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 145975395
trans-(1R,2R)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-2-[(isoquinoline-1-carbonylamino)-propan-2-ylcarbamoyl]cyclohexane-1-carboxamide
CID 145978498
(4S,7S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 49864315

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide (CID 70334209) is N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide is CCO[C@H]1OC(=O)CC1NC(=O)C1C2CCC(C2)N1C(=O)C(NC(=O)c1nccc2ccccc12)C(C)(C)C.
What is the InChIKey of N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The InChIKey is RFIXNOHVDSHQOK-LOQKYZCQSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-5-38-28-20(15-21(34)39-28)31-26(36)23-17-10-11-18(14-17)33(23)27(37)24(29(2,3)4)32-25(35)22-19-9-7-6-8-16(19)12-13-30-22/h6-9,12-13,17-18,20,23-24,28H,5,10-11,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17?,18?,20?,23?,24?,28-/m0/s1.
What are the key properties of N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[(2S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 70334209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).