4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide

C31H45N7O4 — CID 77393917

IUPAC4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide
SMILESCn1nc(N2CCCC(NC(=O)C3CCC(C(C)(C)C)CC3)C2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C31H45N7O4/c1-31(2,3)23-10-7-21(8-11-23)28(39)33-24-6-5-13-38(20-24)27-18-25(30(41)36(4)35-27)34-26-12-9-22(19-32-26)29(40)37-14-16-42-17-15-37/h9,12,18-19,21,23-24H,5-8,10-11,13-17,20H2,1-4H3,(H,32,34)(H,33,39)
InChIKeyOGUHWXIMXOSYIQ-UHFFFAOYSA-N
MW579.75 g/mol
LogP3.33
Rot. Bonds6

About 4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide

4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide (PubChem CID 77393917) has the molecular formula C31H45N7O4 and a molecular weight of 579.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide
PubChem CID77393917
Molecular FormulaC31H45N7O4
Molecular Weight579.75 g/mol
Exact Mass579.35
IUPAC Name4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide
SMILESCn1nc(N2CCCC(NC(=O)C3CCC(C(C)(C)C)CC3)C2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C31H45N7O4/c1-31(2,3)23-10-7-21(8-11-23)28(39)33-24-6-5-13-38(20-24)27-18-25(30(41)36(4)35-27)34-26-12-9-22(19-32-26)29(40)37-14-16-42-17-15-37/h9,12,18-19,21,23-24H,5-8,10-11,13-17,20H2,1-4H3,(H,32,34)(H,33,39)
InChIKeyOGUHWXIMXOSYIQ-UHFFFAOYSA-N
XLogP3.33
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide (CID 77393917) is 4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide is Cn1nc(N2CCCC(NC(=O)C3CCC(C(C)(C)C)CC3)C2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is OGUHWXIMXOSYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O4/c1-31(2,3)23-10-7-21(8-11-23)28(39)33-24-6-5-13-38(20-24)27-18-25(30(41)36(4)35-27)34-26-12-9-22(19-32-26)29(40)37-14-16-42-17-15-37/h9,12,18-19,21,23-24H,5-8,10-11,13-17,20H2,1-4H3,(H,32,34)(H,33,39).
What are the key properties of 4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide?
4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 579.75 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]piperidin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 77393917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).