[4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone

C30H31N7O2 — CID 73058017

IUPAC[4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESC[C@H]1COCCN1c1cc(-c2ccc3[nH]ccc3c2)nn2c(C3CCN(C(=O)c4cccnc4)CC3)cnc12
InChIInChI=1S/C30H31N7O2/c1-20-19-39-14-13-36(20)27-16-26(22-4-5-25-23(15-22)6-10-32-25)34-37-28(18-33-29(27)37)21-7-11-35(12-8-21)30(38)24-3-2-9-31-17-24/h2-6,9-10,15-18,20-21,32H,7-8,11-14,19H2,1H3/t20-/m0/s1
InChIKeyJVOVVCAGNVWRQW-FQEVSTJZSA-N
MW521.63 g/mol
LogP4.52
Rot. Bonds4

About [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone

[4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 73058017) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID73058017
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name[4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESC[C@H]1COCCN1c1cc(-c2ccc3[nH]ccc3c2)nn2c(C3CCN(C(=O)c4cccnc4)CC3)cnc12
InChIInChI=1S/C30H31N7O2/c1-20-19-39-14-13-36(20)27-16-26(22-4-5-25-23(15-22)6-10-32-25)34-37-28(18-33-29(27)37)21-7-11-35(12-8-21)30(38)24-3-2-9-31-17-24/h2-6,9-10,15-18,20-21,32H,7-8,11-14,19H2,1H3/t20-/m0/s1
InChIKeyJVOVVCAGNVWRQW-FQEVSTJZSA-N
XLogP4.52
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone (CID 73058017) is [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone is C[C@H]1COCCN1c1cc(-c2ccc3[nH]ccc3c2)nn2c(C3CCN(C(=O)c4cccnc4)CC3)cnc12.
What is the InChIKey of [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is JVOVVCAGNVWRQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-20-19-39-14-13-36(20)27-16-26(22-4-5-25-23(15-22)6-10-32-25)34-37-28(18-33-29(27)37)21-7-11-35(12-8-21)30(38)24-3-2-9-31-17-24/h2-6,9-10,15-18,20-21,32H,7-8,11-14,19H2,1H3/t20-/m0/s1.
What are the key properties of [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
[4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 521.63 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 73058017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).