3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide

About 3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide

3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide (PubChem CID 148748342) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name	3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide
PubChem CID	148748342
Molecular Formula	C30H36N6O
Molecular Weight	496.66 g/mol
Exact Mass	496.30
IUPAC Name	3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide
SMILES	[C-]#[N+]Cn1cc(-c2[nH]c3ccc(C4CCC(CCC(=O)N(C)C)CC4)nc3c2C(C)C)c2cccnc21
InChI	InChI=1S/C30H36N6O/c1-19(2)27-28(23-17-36(18-31-3)30-22(23)7-6-16-32-30)34-25-14-13-24(33-29(25)27)21-11-8-20(9-12-21)10-15-26(37)35(4)5/h6-7,13-14,16-17,19-21,34H,8-12,15,18H2,1-2,4-5H3
InChIKey	OEEUHIJPICXOAT-UHFFFAOYSA-N
XLogP	6.72
TPSA	71.17 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide?

The IUPAC name of 3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide (CID 148748342) is 3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide is [C-]#[N+]Cn1cc(-c2[nH]c3ccc(C4CCC(CCC(=O)N(C)C)CC4)nc3c2C(C)C)c2cccnc21.

What is the InChIKey of 3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide?

The InChIKey is OEEUHIJPICXOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O/c1-19(2)27-28(23-17-36(18-31-3)30-22(23)7-6-16-32-30)34-25-14-13-24(33-29(25)27)21-11-8-20(9-12-21)10-15-26(37)35(4)5/h6-7,13-14,16-17,19-21,34H,8-12,15,18H2,1-2,4-5H3.

What are the key properties of 3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide?

3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide has a molecular weight of 496.66 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[1-(isocyanomethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 148748342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).