N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide

C28H31N3O3 — CID 53054817

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide
SMILESCn1c(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc2c(=O)oc3ccccc3c21
InChIInChI=1S/C28H31N3O3/c1-30-24(19-23-26(30)22-10-5-6-11-25(22)34-28(23)33)27(32)29-14-7-15-31-16-12-21(13-17-31)18-20-8-3-2-4-9-20/h2-6,8-11,19,21H,7,12-18H2,1H3,(H,29,32)
InChIKeyGCFSIOKTVOYPDA-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.36
Rot. Bonds7

About N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide

N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide (PubChem CID 53054817) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide
PubChem CID53054817
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide
SMILESCn1c(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc2c(=O)oc3ccccc3c21
InChIInChI=1S/C28H31N3O3/c1-30-24(19-23-26(30)22-10-5-6-11-25(22)34-28(23)33)27(32)29-14-7-15-31-16-12-21(13-17-31)18-20-8-3-2-4-9-20/h2-6,8-11,19,21H,7,12-18H2,1H3,(H,29,32)
InChIKeyGCFSIOKTVOYPDA-UHFFFAOYSA-N
XLogP4.36
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 5307091
1-methyl-4-oxo-N-propan-2-ylchromeno[4,3-b]pyrrole-2-carboxamide
CID 53004565
N-[3-(4-benzylpiperidin-1-yl)propyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 22431739
N-(3-methoxypropyl)-1-methyl-[1]benzofuro[3,2-b]pyrrole-2-carboxamide
CID 20893916
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 22514932
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,5-dimethyl-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 20865258
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
5-[(4-benzylpiperidin-1-yl)methyl]-N-propylfuran-2-carboxamide
CID 42850909
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22515072
5-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 18621443
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
CID 122001518

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide (CID 53054817) is N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide is Cn1c(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc2c(=O)oc3ccccc3c21.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide?
The InChIKey is GCFSIOKTVOYPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-30-24(19-23-26(30)22-10-5-6-11-25(22)34-28(23)33)27(32)29-14-7-15-31-16-12-21(13-17-31)18-20-8-3-2-4-9-20/h2-6,8-11,19,21H,7,12-18H2,1H3,(H,29,32).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide is sourced from PubChem (CID 53054817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).