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]-N-[(1R)-1-phenylethyl]propanamide

C30H30N4O2 — CID 72945727

IUPAC2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide
SMILESC[C@H](c1ccccc1)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIInChI=1S/C30H30N4O2/c1-20(22-11-6-5-7-12-22)34(28(36)29(2,3)4)15-9-10-21-16-23-17-30(18-25(23)32-19-21)24-13-8-14-31-26(24)33-27(30)35/h5-8,11-14,16,19-20H,15,17-18H2,1-4H3,(H,31,33,35)/t20-,30+/m1/s1
InChIKeyBPUHNEMQLUNYIN-KEEVHDRGSA-N
MW478.60 g/mol
LogP4.45
Rot. Bonds3

About 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]-N-[(1R)-1-phenylethyl]propanamide

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]-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 72945727) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 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]-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide
PubChem CID72945727
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide
SMILESC[C@H](c1ccccc1)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIInChI=1S/C30H30N4O2/c1-20(22-11-6-5-7-12-22)34(28(36)29(2,3)4)15-9-10-21-16-23-17-30(18-25(23)32-19-21)24-13-8-14-31-26(24)33-27(30)35/h5-8,11-14,16,19-20H,15,17-18H2,1-4H3,(H,31,33,35)/t20-,30+/m1/s1
InChIKeyBPUHNEMQLUNYIN-KEEVHDRGSA-N
XLogP4.45
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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]-N-[(1R)-1-phenylethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[(1R)-1-phenylethyl]propanamide?
The IUPAC name of 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]-N-[(1R)-1-phenylethyl]propanamide (CID 72945727) is 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]-N-[(1R)-1-phenylethyl]propanamide.
What is the SMILES notation for 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]-N-[(1R)-1-phenylethyl]propanamide?
The canonical SMILES for 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]-N-[(1R)-1-phenylethyl]propanamide is C[C@H](c1ccccc1)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C.
What is the InChIKey of 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]-N-[(1R)-1-phenylethyl]propanamide?
The InChIKey is BPUHNEMQLUNYIN-KEEVHDRGSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-20(22-11-6-5-7-12-22)34(28(36)29(2,3)4)15-9-10-21-16-23-17-30(18-25(23)32-19-21)24-13-8-14-31-26(24)33-27(30)35/h5-8,11-14,16,19-20H,15,17-18H2,1-4H3,(H,31,33,35)/t20-,30+/m1/s1.
What are the key properties of 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]-N-[(1R)-1-phenylethyl]propanamide?
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]-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 478.60 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 72945727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).