6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline

C27H34N4O — CID 164913166

IUPAC6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(CC3CCOCC3)CC4)cc12
InChIInChI=1S/C27H34N4O/c1-18-14-29-27-23(18)13-22(15-30-27)21-11-20-4-8-31(16-19-5-9-32-10-6-19)17-25(20)24(12-21)26-3-2-7-28-26/h11-15,19,26,28H,2-10,16-17H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyDOUSOABMDHYPKR-SANMLTNESA-N
MW430.60 g/mol
LogP4.75
Rot. Bonds4

About 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline

6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 164913166) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID164913166
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(CC3CCOCC3)CC4)cc12
InChIInChI=1S/C27H34N4O/c1-18-14-29-27-23(18)13-22(15-30-27)21-11-20-4-8-31(16-19-5-9-32-10-6-19)17-25(20)24(12-21)26-3-2-7-28-26/h11-15,19,26,28H,2-10,16-17H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyDOUSOABMDHYPKR-SANMLTNESA-N
XLogP4.75
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline (CID 164913166) is 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(CC3CCOCC3)CC4)cc12.
What is the InChIKey of 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DOUSOABMDHYPKR-SANMLTNESA-N. The full InChI is InChI=1S/C27H34N4O/c1-18-14-29-27-23(18)13-22(15-30-27)21-11-20-4-8-31(16-19-5-9-32-10-6-19)17-25(20)24(12-21)26-3-2-7-28-26/h11-15,19,26,28H,2-10,16-17H2,1H3,(H,29,30)/t26-/m0/s1.
What are the key properties of 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline?
6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 430.60 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164913166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).