N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C29H32N4O3 — CID 121363827

IUPACN-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1
InChIInChI=1S/C29H32N4O3/c1-3-33-13-5-8-23(33)17-32-28(34)21-7-4-6-20(14-21)16-31-29(35)22-9-10-24-25-11-12-30-18-27(25)36-19(2)26(24)15-22/h4,6-7,9-12,14-15,18-19,23H,3,5,8,13,16-17H2,1-2H3,(H,31,35)(H,32,34)/t19?,23-/m0/s1
InChIKeyHWVIELIZINHJJY-BVHINDKJSA-N
MW484.60 g/mol
LogP4.35
Rot. Bonds7

About N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide

N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363827) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363827
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC NameN-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1
InChIInChI=1S/C29H32N4O3/c1-3-33-13-5-8-23(33)17-32-28(34)21-7-4-6-20(14-21)16-31-29(35)22-9-10-24-25-11-12-30-18-27(25)36-19(2)26(24)15-22/h4,6-7,9-12,14-15,18-19,23H,3,5,8,13,16-17H2,1-2H3,(H,31,35)(H,32,34)/t19?,23-/m0/s1
InChIKeyHWVIELIZINHJJY-BVHINDKJSA-N
XLogP4.35
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363827) is N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide is CCN1CCC[C@H]1CNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1.
What is the InChIKey of N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is HWVIELIZINHJJY-BVHINDKJSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-3-33-13-5-8-23(33)17-32-28(34)21-7-4-6-20(14-21)16-31-29(35)22-9-10-24-25-11-12-30-18-27(25)36-19(2)26(24)15-22/h4,6-7,9-12,14-15,18-19,23H,3,5,8,13,16-17H2,1-2H3,(H,31,35)(H,32,34)/t19?,23-/m0/s1.
What are the key properties of N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]-6-methyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).