benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate

C23H29ClN4O3 — CID 171586088

IUPACbenzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate
SMILESCc1cc(N(C(=O)OCc2ccccc2)[C@@H]2CCCN(C3CCOCC3)C2)nnc1Cl
InChIInChI=1S/C23H29ClN4O3/c1-17-14-21(25-26-22(17)24)28(23(29)31-16-18-6-3-2-4-7-18)20-8-5-11-27(15-20)19-9-12-30-13-10-19/h2-4,6-7,14,19-20H,5,8-13,15-16H2,1H3/t20-/m1/s1
InChIKeyVJGKGBCPNAQEBY-HXUWFJFHSA-N
MW444.96 g/mol
LogP4.23
Rot. Bonds5

About benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate

benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate (PubChem CID 171586088) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate
PubChem CID171586088
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Namebenzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate
SMILESCc1cc(N(C(=O)OCc2ccccc2)[C@@H]2CCCN(C3CCOCC3)C2)nnc1Cl
InChIInChI=1S/C23H29ClN4O3/c1-17-14-21(25-26-22(17)24)28(23(29)31-16-18-6-3-2-4-7-18)20-8-5-11-27(15-20)19-9-12-30-13-10-19/h2-4,6-7,14,19-20H,5,8-13,15-16H2,1H3/t20-/m1/s1
InChIKeyVJGKGBCPNAQEBY-HXUWFJFHSA-N
XLogP4.23
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate (CID 171586088) is benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate is Cc1cc(N(C(=O)OCc2ccccc2)[C@@H]2CCCN(C3CCOCC3)C2)nnc1Cl.
What is the InChIKey of benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate?
The InChIKey is VJGKGBCPNAQEBY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-17-14-21(25-26-22(17)24)28(23(29)31-16-18-6-3-2-4-7-18)20-8-5-11-27(15-20)19-9-12-30-13-10-19/h2-4,6-7,14,19-20H,5,8-13,15-16H2,1H3/t20-/m1/s1.
What are the key properties of benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate?
benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate has a molecular weight of 444.96 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 171586088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).