N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide

C29H36N4O2 — CID 72945341

IUPACN-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
SMILESCC(C)(C)C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C1CCCCCC1
InChIInChI=1S/C29H36N4O2/c1-28(2,3)27(35)33(22-11-6-4-5-7-12-22)15-9-10-20-16-21-17-29(18-24(21)31-19-20)23-13-8-14-30-25(23)32-26(29)34/h8-10,13-14,16,19,22H,4-7,11-12,15,17-18H2,1-3H3,(H,30,32,34)/b10-9+/t29-/m0/s1
InChIKeyFMRWVSPLSDNMNK-MOGHOSLNSA-N
MW472.63 g/mol
LogP5.08
Rot. Bonds4

About N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide

N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide (PubChem CID 72945341) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide.

Molecular Properties

Compound NameN-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
PubChem CID72945341
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC NameN-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
SMILESCC(C)(C)C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C1CCCCCC1
InChIInChI=1S/C29H36N4O2/c1-28(2,3)27(35)33(22-11-6-4-5-7-12-22)15-9-10-20-16-21-17-29(18-24(21)31-19-20)23-13-8-14-30-25(23)32-26(29)34/h8-10,13-14,16,19,22H,4-7,11-12,15,17-18H2,1-3H3,(H,30,32,34)/b10-9+/t29-/m0/s1
InChIKeyFMRWVSPLSDNMNK-MOGHOSLNSA-N
XLogP5.08
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
The IUPAC name of N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide (CID 72945341) is N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide.
What is the SMILES notation for N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
The canonical SMILES for N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide is CC(C)(C)C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C1CCCCCC1.
What is the InChIKey of N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
The InChIKey is FMRWVSPLSDNMNK-MOGHOSLNSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-28(2,3)27(35)33(22-11-6-4-5-7-12-22)15-9-10-20-16-21-17-29(18-24(21)31-19-20)23-13-8-14-30-25(23)32-26(29)34/h8-10,13-14,16,19,22H,4-7,11-12,15,17-18H2,1-3H3,(H,30,32,34)/b10-9+/t29-/m0/s1.
What are the key properties of N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide has a molecular weight of 472.63 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide is sourced from PubChem (CID 72945341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).