benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate

C30H30N6O4 — CID 123725995

IUPACbenzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate
SMILESO=C(Nc1ccc(C2CCCC(c3ccc(NC(=O)OCc4ccccc4)nn3)C2)nn1)OCc1ccccc1
InChIInChI=1S/C30H30N6O4/c37-29(39-19-21-8-3-1-4-9-21)31-27-16-14-25(33-35-27)23-12-7-13-24(18-23)26-15-17-28(36-34-26)32-30(38)40-20-22-10-5-2-6-11-22/h1-6,8-11,14-17,23-24H,7,12-13,18-20H2,(H,31,35,37)(H,32,36,38)
InChIKeyDYQVVZTYDDYPHJ-UHFFFAOYSA-N
MW538.61 g/mol
LogP6.21
Rot. Bonds8

About benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate

benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate (PubChem CID 123725995) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate
PubChem CID123725995
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Namebenzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate
SMILESO=C(Nc1ccc(C2CCCC(c3ccc(NC(=O)OCc4ccccc4)nn3)C2)nn1)OCc1ccccc1
InChIInChI=1S/C30H30N6O4/c37-29(39-19-21-8-3-1-4-9-21)31-27-16-14-25(33-35-27)23-12-7-13-24(18-23)26-15-17-28(36-34-26)32-30(38)40-20-22-10-5-2-6-11-22/h1-6,8-11,14-17,23-24H,7,12-13,18-20H2,(H,31,35,37)(H,32,36,38)
InChIKeyDYQVVZTYDDYPHJ-UHFFFAOYSA-N
XLogP6.21
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-[(1R,3R)-3-(6-acetamidopyridazin-3-yl)cyclohexyl]pyridazin-3-yl]acetamide
CID 129135995
benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate
CID 139393302
2-[3-(trifluoromethoxy)phenyl]-N-[6-[3-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 123193328
2-methyl-N-[6-[(1R,3R)-3-[6-(2-methylpropanoylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propanamide
CID 129136068
2-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 129135948
2-[3-(ethylamino)phenyl]-N-[6-[(1S,3S)-3-[6-[[2-[3-(ethylamino)phenyl]acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 129136075
2-(3-morpholin-4-ylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-morpholin-4-ylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 129136086
2-[4-(trifluoromethoxy)phenyl]-N-[6-[3-[6-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 123532725
benzyl N-[4-(3-methylcyclohexyl)-3-pyridinyl]carbamate
CID 123289925
2-(3-methoxy-2-pyridinyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-methoxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 129136045
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate
CID 175211517

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate?
The IUPAC name of benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate (CID 123725995) is benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate?
The canonical SMILES for benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate is O=C(Nc1ccc(C2CCCC(c3ccc(NC(=O)OCc4ccccc4)nn3)C2)nn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate?
The InChIKey is DYQVVZTYDDYPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c37-29(39-19-21-8-3-1-4-9-21)31-27-16-14-25(33-35-27)23-12-7-13-24(18-23)26-15-17-28(36-34-26)32-30(38)40-20-22-10-5-2-6-11-22/h1-6,8-11,14-17,23-24H,7,12-13,18-20H2,(H,31,35,37)(H,32,36,38).
What are the key properties of benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate?
benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate has a molecular weight of 538.61 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate is sourced from PubChem (CID 123725995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).