(6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one

C30H31F2N5O2 — CID 70795060

IUPAC(6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one
SMILESCC1(C)NC[C@@](C)(c2cc(F)cc(F)c2)N(C/C=C/c2cnc3c(c2)C[C@@]2(C3)C(=O)NC3=C2C=CCN3)C1=O
InChIInChI=1S/C30H31F2N5O2/c1-28(2)27(39)37(29(3,17-35-28)20-11-21(31)13-22(32)12-20)9-5-6-18-10-19-14-30(15-24(19)34-16-18)23-7-4-8-33-25(23)36-26(30)38/h4-7,10-13,16,33,35H,8-9,14-15,17H2,1-3H3,(H,36,38)/b6-5+/t29-,30-/m0/s1
InChIKeyURUAEDJAVBUEOZ-VDQJTOGUSA-N
MW531.61 g/mol
LogP3.08
Rot. Bonds4

About (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one

(6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one (PubChem CID 70795060) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one.

Molecular Properties

Compound Name(6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one
PubChem CID70795060
Molecular FormulaC30H31F2N5O2
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name(6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one
SMILESCC1(C)NC[C@@](C)(c2cc(F)cc(F)c2)N(C/C=C/c2cnc3c(c2)C[C@@]2(C3)C(=O)NC3=C2C=CCN3)C1=O
InChIInChI=1S/C30H31F2N5O2/c1-28(2)27(39)37(29(3,17-35-28)20-11-21(31)13-22(32)12-20)9-5-6-18-10-19-14-30(15-24(19)34-16-18)23-7-4-8-33-25(23)36-26(30)38/h4-7,10-13,16,33,35H,8-9,14-15,17H2,1-3H3,(H,36,38)/b6-5+/t29-,30-/m0/s1
InChIKeyURUAEDJAVBUEOZ-VDQJTOGUSA-N
XLogP3.08
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one?
The IUPAC name of (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one (CID 70795060) is (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one.
What is the SMILES notation for (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one?
The canonical SMILES for (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one is CC1(C)NC[C@@](C)(c2cc(F)cc(F)c2)N(C/C=C/c2cnc3c(c2)C[C@@]2(C3)C(=O)NC3=C2C=CCN3)C1=O.
What is the InChIKey of (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one?
The InChIKey is URUAEDJAVBUEOZ-VDQJTOGUSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c1-28(2)27(39)37(29(3,17-35-28)20-11-21(31)13-22(32)12-20)9-5-6-18-10-19-14-30(15-24(19)34-16-18)23-7-4-8-33-25(23)36-26(30)38/h4-7,10-13,16,33,35H,8-9,14-15,17H2,1-3H3,(H,36,38)/b6-5+/t29-,30-/m0/s1.
What are the key properties of (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one?
(6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one has a molecular weight of 531.61 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(E)-3-[(2R)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperazin-1-yl]prop-1-enyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-6,7-dihydro-1H-pyrrolo[2,3-b]pyridine]-2'-one is sourced from PubChem (CID 70795060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).