4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide

C29H42N6O — CID 146343531

IUPAC4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2ccnn3cc(C4=CCC(C)([C@H]5CCN(C(C)C)C5)C=C4)cc23)CC1
InChIInChI=1S/C29H42N6O/c1-5-12-30-28(36)33-17-15-32(16-18-33)26-8-13-31-35-20-24(19-27(26)35)23-6-10-29(4,11-7-23)25-9-14-34(21-25)22(2)3/h6-8,10,13,19-20,22,25H,5,9,11-12,14-18,21H2,1-4H3,(H,30,36)/t25-,29?/m0/s1
InChIKeyOLGYPEUOBYFSGN-GMMLNUAGSA-N
MW490.70 g/mol
LogP4.66
Rot. Bonds6

About 4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide

4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide (PubChem CID 146343531) has the molecular formula C29H42N6O and a molecular weight of 490.70 g/mol. Its IUPAC name is 4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide
PubChem CID146343531
Molecular FormulaC29H42N6O
Molecular Weight490.70 g/mol
Exact Mass490.34
IUPAC Name4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2ccnn3cc(C4=CCC(C)([C@H]5CCN(C(C)C)C5)C=C4)cc23)CC1
InChIInChI=1S/C29H42N6O/c1-5-12-30-28(36)33-17-15-32(16-18-33)26-8-13-31-35-20-24(19-27(26)35)23-6-10-29(4,11-7-23)25-9-14-34(21-25)22(2)3/h6-8,10,13,19-20,22,25H,5,9,11-12,14-18,21H2,1-4H3,(H,30,36)/t25-,29?/m0/s1
InChIKeyOLGYPEUOBYFSGN-GMMLNUAGSA-N
XLogP4.66
TPSA56.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide (CID 146343531) is 4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(c2ccnn3cc(C4=CCC(C)([C@H]5CCN(C(C)C)C5)C=C4)cc23)CC1.
What is the InChIKey of 4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide?
The InChIKey is OLGYPEUOBYFSGN-GMMLNUAGSA-N. The full InChI is InChI=1S/C29H42N6O/c1-5-12-30-28(36)33-17-15-32(16-18-33)26-8-13-31-35-20-24(19-27(26)35)23-6-10-29(4,11-7-23)25-9-14-34(21-25)22(2)3/h6-8,10,13,19-20,22,25H,5,9,11-12,14-18,21H2,1-4H3,(H,30,36)/t25-,29?/m0/s1.
What are the key properties of 4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide?
4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide has a molecular weight of 490.70 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 146343531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).