N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide

C23H31N5O2 — CID 118521899

IUPACN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)cnn1
InChIInChI=1S/C23H31N5O2/c1-16-12-19(14-24-27-16)21(29)25-20-7-5-6-17(13-20)15-28-10-8-18(9-11-28)22(30)26-23(2,3)4/h5-7,12-14,18H,8-11,15H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyXYISHABCMFQTMU-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.16
Rot. Bonds5

About N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide

N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide (PubChem CID 118521899) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide
PubChem CID118521899
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)cnn1
InChIInChI=1S/C23H31N5O2/c1-16-12-19(14-24-27-16)21(29)25-20-7-5-6-17(13-20)15-28-10-8-18(9-11-28)22(30)26-23(2,3)4/h5-7,12-14,18H,8-11,15H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyXYISHABCMFQTMU-UHFFFAOYSA-N
XLogP3.16
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 90456293
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CID 16024212
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CID 71937057
CID 71937057
CID 90682476
CID 90682476
CID 166633918
CID 166633918
CID 72703019
CID 72703019
CID 72704646
CID 72704646
CID 72705414
CID 72705414
CID 117609849
CID 117609849
CID 118521865
CID 118521865

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide?
The IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide (CID 118521899) is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide?
The canonical SMILES for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)cnn1.
What is the InChIKey of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide?
The InChIKey is XYISHABCMFQTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-16-12-19(14-24-27-16)21(29)25-20-7-5-6-17(13-20)15-28-10-8-18(9-11-28)22(30)26-23(2,3)4/h5-7,12-14,18H,8-11,15H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide?
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methylpyridazine-4-carboxamide is sourced from PubChem (CID 118521899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).