N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide

C31H30N4O2 — CID 72945726

IUPACN-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide
SMILESCC(C)(C)C(=O)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIInChI=1S/C31H30N4O2/c1-30(2,3)29(37)35(26-13-12-21-9-4-5-10-23(21)26)15-7-8-20-16-22-17-31(18-25(22)33-19-20)24-11-6-14-32-27(24)34-28(31)36/h4-6,9-11,14,16,19,26H,12-13,15,17-18H2,1-3H3,(H,32,34,36)/t26-,31+/m1/s1
InChIKeyXJYAUYAJBKPGJN-NEEKEDPPSA-N
MW490.61 g/mol
LogP4.38
Rot. Bonds2

About N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide (PubChem CID 72945726) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide.

Molecular Properties

Compound NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide
PubChem CID72945726
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide
SMILESCC(C)(C)C(=O)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIInChI=1S/C31H30N4O2/c1-30(2,3)29(37)35(26-13-12-21-9-4-5-10-23(21)26)15-7-8-20-16-22-17-31(18-25(22)33-19-20)24-11-6-14-32-27(24)34-28(31)36/h4-6,9-11,14,16,19,26H,12-13,15,17-18H2,1-3H3,(H,32,34,36)/t26-,31+/m1/s1
InChIKeyXJYAUYAJBKPGJN-NEEKEDPPSA-N
XLogP4.38
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide?
The IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide (CID 72945726) is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide.
What is the SMILES notation for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide?
The canonical SMILES for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide is CC(C)(C)C(=O)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21.
What is the InChIKey of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide?
The InChIKey is XJYAUYAJBKPGJN-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-30(2,3)29(37)35(26-13-12-21-9-4-5-10-23(21)26)15-7-8-20-16-22-17-31(18-25(22)33-19-20)24-11-6-14-32-27(24)34-28(31)36/h4-6,9-11,14,16,19,26H,12-13,15,17-18H2,1-3H3,(H,32,34,36)/t26-,31+/m1/s1.
What are the key properties of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide?
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide has a molecular weight of 490.61 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide is sourced from PubChem (CID 72945726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).