N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

C25H34N4O — CID 138670641

IUPACN-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CC[C@H]3CNC[C@@H]3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C25H34N4O/c30-25(23-3-1-5-24-22(23)4-2-12-27-24)28-21-8-6-18(7-9-21)10-13-29-14-11-19-15-26-16-20(19)17-29/h1-5,12,18-21,26H,6-11,13-17H2,(H,28,30)/t18?,19-,20+,21?/m0/s1
InChIKeyKFLFHUYULPHZFT-RKDVLTNBSA-N
MW406.57 g/mol
LogP3.45
Rot. Bonds5

About N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138670641) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138670641
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC NameN-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CC[C@H]3CNC[C@@H]3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C25H34N4O/c30-25(23-3-1-5-24-22(23)4-2-12-27-24)28-21-8-6-18(7-9-21)10-13-29-14-11-19-15-26-16-20(19)17-29/h1-5,12,18-21,26H,6-11,13-17H2,(H,28,30)/t18?,19-,20+,21?/m0/s1
InChIKeyKFLFHUYULPHZFT-RKDVLTNBSA-N
XLogP3.45
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The IUPAC name of N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138670641) is N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The canonical SMILES for N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2CC[C@H]3CNC[C@@H]3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is KFLFHUYULPHZFT-RKDVLTNBSA-N. The full InChI is InChI=1S/C25H34N4O/c30-25(23-3-1-5-24-22(23)4-2-12-27-24)28-21-8-6-18(7-9-21)10-13-29-14-11-19-15-26-16-20(19)17-29/h1-5,12,18-21,26H,6-11,13-17H2,(H,28,30)/t18?,19-,20+,21?/m0/s1.
What are the key properties of N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138670641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).