6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C42H46N10O3 — CID 164568016

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CCC(CN2CCC(c3ccc4c(N5CCC(=O)NC5=O)cncc4c3)CC2)CC1
InChIInChI=1S/C42H46N10O3/c1-26(2)47-36-19-37(38-10-8-33-17-28(20-43)21-46-52(33)38)45-23-35(36)41(54)48-32-6-3-27(4-7-32)25-50-14-11-29(12-15-50)30-5-9-34-31(18-30)22-44-24-39(34)51-16-13-40(53)49-42(51)55/h5,8-10,17-19,21-24,26-27,29,32H,3-4,6-7,11-16,25H2,1-2H3,(H,45,47)(H,48,54)(H,49,53,55)
InChIKeyFJZQFMRTDAQXAQ-UHFFFAOYSA-N
MW738.90 g/mol
LogP6.25
Rot. Bonds9

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 164568016) has the molecular formula C42H46N10O3 and a molecular weight of 738.90 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID164568016
Molecular FormulaC42H46N10O3
Molecular Weight738.90 g/mol
Exact Mass738.38
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CCC(CN2CCC(c3ccc4c(N5CCC(=O)NC5=O)cncc4c3)CC2)CC1
InChIInChI=1S/C42H46N10O3/c1-26(2)47-36-19-37(38-10-8-33-17-28(20-43)21-46-52(33)38)45-23-35(36)41(54)48-32-6-3-27(4-7-32)25-50-14-11-29(12-15-50)30-5-9-34-31(18-30)22-44-24-39(34)51-16-13-40(53)49-42(51)55/h5,8-10,17-19,21-24,26-27,29,32H,3-4,6-7,11-16,25H2,1-2H3,(H,45,47)(H,48,54)(H,49,53,55)
InChIKeyFJZQFMRTDAQXAQ-UHFFFAOYSA-N
XLogP6.25
TPSA160.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.90
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 164568016) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CCC(CN2CCC(c3ccc4c(N5CCC(=O)NC5=O)cncc4c3)CC2)CC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is FJZQFMRTDAQXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N10O3/c1-26(2)47-36-19-37(38-10-8-33-17-28(20-43)21-46-52(33)38)45-23-35(36)41(54)48-32-6-3-27(4-7-32)25-50-14-11-29(12-15-50)30-5-9-34-31(18-30)22-44-24-39(34)51-16-13-40(53)49-42(51)55/h5,8-10,17-19,21-24,26-27,29,32H,3-4,6-7,11-16,25H2,1-2H3,(H,45,47)(H,48,54)(H,49,53,55).
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 738.90 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 164568016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).