N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

C30H46N6O4S — CID 54760315

IUPACN-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCOc1nnc(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)c(C)c1NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H46N6O4S/c1-21-26(31-20-22-8-10-23(11-9-22)30(2,3)4)28(40-6)33-32-27(21)29(37)36-18-14-25(15-19-36)35-16-12-24(13-17-35)34(5)41(7,38)39/h8-11,24-25H,12-20H2,1-7H3,(H,31,32)
InChIKeyIPFZTGPVSGILED-UHFFFAOYSA-N
MW586.80 g/mol
LogP3.66
Rot. Bonds8

About N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 54760315) has the molecular formula C30H46N6O4S and a molecular weight of 586.80 g/mol. Its IUPAC name is N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
PubChem CID54760315
Molecular FormulaC30H46N6O4S
Molecular Weight586.80 g/mol
Exact Mass586.33
IUPAC NameN-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCOc1nnc(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)c(C)c1NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H46N6O4S/c1-21-26(31-20-22-8-10-23(11-9-22)30(2,3)4)28(40-6)33-32-27(21)29(37)36-18-14-25(15-19-36)35-16-12-24(13-17-35)34(5)41(7,38)39/h8-11,24-25H,12-20H2,1-7H3,(H,31,32)
InChIKeyIPFZTGPVSGILED-UHFFFAOYSA-N
XLogP3.66
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.80
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 54760315) is N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is COc1nnc(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)c(C)c1NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is IPFZTGPVSGILED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O4S/c1-21-26(31-20-22-8-10-23(11-9-22)30(2,3)4)28(40-6)33-32-27(21)29(37)36-18-14-25(15-19-36)35-16-12-24(13-17-35)34(5)41(7,38)39/h8-11,24-25H,12-20H2,1-7H3,(H,31,32).
What are the key properties of N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 586.80 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54760315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).