1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one

C28H36N4O3 — CID 162736436

IUPAC1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(-c2c(C)[nH]c3cnc(C4CCN(C(=O)CCN5CCCC5)CC4)cc23)cc1OC
InChIInChI=1S/C28H36N4O3/c1-19-28(21-6-7-25(34-2)26(16-21)35-3)22-17-23(29-18-24(22)30-19)20-8-14-32(15-9-20)27(33)10-13-31-11-4-5-12-31/h6-7,16-18,20,30H,4-5,8-15H2,1-3H3
InChIKeyBUPFJAOMVVNUEZ-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.75
Rot. Bonds7

About 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one

1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 162736436) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
PubChem CID162736436
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(-c2c(C)[nH]c3cnc(C4CCN(C(=O)CCN5CCCC5)CC4)cc23)cc1OC
InChIInChI=1S/C28H36N4O3/c1-19-28(21-6-7-25(34-2)26(16-21)35-3)22-17-23(29-18-24(22)30-19)20-8-14-32(15-9-20)27(33)10-13-31-11-4-5-12-31/h6-7,16-18,20,30H,4-5,8-15H2,1-3H3
InChIKeyBUPFJAOMVVNUEZ-UHFFFAOYSA-N
XLogP4.75
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (CID 162736436) is 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is COc1ccc(-c2c(C)[nH]c3cnc(C4CCN(C(=O)CCN5CCCC5)CC4)cc23)cc1OC.
What is the InChIKey of 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BUPFJAOMVVNUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-19-28(21-6-7-25(34-2)26(16-21)35-3)22-17-23(29-18-24(22)30-19)20-8-14-32(15-9-20)27(33)10-13-31-11-4-5-12-31/h6-7,16-18,20,30H,4-5,8-15H2,1-3H3.
What are the key properties of 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 476.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 162736436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).