N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide

C26H33ClN4O3 — CID 46832685

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CNCc1ccnc2[nH]ccc12
InChIInChI=1S/C26H33ClN4O3/c1-17(2)15-31(16-19-11-22(27)24-23(12-19)33-9-4-10-34-24)26(32)18(3)13-28-14-20-5-7-29-25-21(20)6-8-30-25/h5-8,11-12,17-18,28H,4,9-10,13-16H2,1-3H3,(H,29,30)
InChIKeyIZNDVFRSBNMESI-UHFFFAOYSA-N
MW485.03 g/mol
LogP4.79
Rot. Bonds9

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide (PubChem CID 46832685) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide
PubChem CID46832685
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CNCc1ccnc2[nH]ccc12
InChIInChI=1S/C26H33ClN4O3/c1-17(2)15-31(16-19-11-22(27)24-23(12-19)33-9-4-10-34-24)26(32)18(3)13-28-14-20-5-7-29-25-21(20)6-8-30-25/h5-8,11-12,17-18,28H,4,9-10,13-16H2,1-3H3,(H,29,30)
InChIKeyIZNDVFRSBNMESI-UHFFFAOYSA-N
XLogP4.79
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide (CID 46832685) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CNCc1ccnc2[nH]ccc12.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide?
The InChIKey is IZNDVFRSBNMESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-17(2)15-31(16-19-11-22(27)24-23(12-19)33-9-4-10-34-24)26(32)18(3)13-28-14-20-5-7-29-25-21(20)6-8-30-25/h5-8,11-12,17-18,28H,4,9-10,13-16H2,1-3H3,(H,29,30).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide has a molecular weight of 485.03 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)propanamide is sourced from PubChem (CID 46832685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).