N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C22H31N3O3 — CID 172660427

IUPACN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1OCC1CC1)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C22H31N3O3/c26-21-17(7-14-3-1-2-4-18(14)24-21)22(27)25-19-8-15-10-23-11-16(15)9-20(19)28-12-13-5-6-13/h7,13,15-16,19-20,23H,1-6,8-12H2,(H,24,26)(H,25,27)/t15-,16+,19-,20-/m0/s1
InChIKeyQEEBXADNGAUEDR-JSJNYSNDSA-N
MW385.51 g/mol
LogP1.78
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 172660427) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID172660427
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1OCC1CC1)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C22H31N3O3/c26-21-17(7-14-3-1-2-4-18(14)24-21)22(27)25-19-8-15-10-23-11-16(15)9-20(19)28-12-13-5-6-13/h7,13,15-16,19-20,23H,1-6,8-12H2,(H,24,26)(H,25,27)/t15-,16+,19-,20-/m0/s1
InChIKeyQEEBXADNGAUEDR-JSJNYSNDSA-N
XLogP1.78
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 172660427) is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is O=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1OCC1CC1)c1cc2c([nH]c1=O)CCCC2.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is QEEBXADNGAUEDR-JSJNYSNDSA-N. The full InChI is InChI=1S/C22H31N3O3/c26-21-17(7-14-3-1-2-4-18(14)24-21)22(27)25-19-8-15-10-23-11-16(15)9-20(19)28-12-13-5-6-13/h7,13,15-16,19-20,23H,1-6,8-12H2,(H,24,26)(H,25,27)/t15-,16+,19-,20-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 172660427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).