5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin

C29H49NO3Sn — CID 164522288

IUPAC5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1ccc(O[C@H]2CCC[C@H](C(=O)OC(C)C)C2)c(C)n1
InChIInChI=1S/C16H22NO3.C13H27.Sn/c1-11(2)19-16(18)13-6-4-7-14(10-13)20-15-8-5-9-17-12(15)3;1-4-7-10-13(11-8-5-2)12-9-6-3;/h5,8,11,13-14H,4,6-7,10H2,1-3H3;4-12H2,1-3H3;/t13-,14-;;/m0../s1
InChIKeyOPHXQWGJCJSTEC-AXEKQOJOSA-N
MW578.43 g/mol
LogP7.34
Rot. Bonds15

About 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin

5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin (PubChem CID 164522288) has the molecular formula C29H49NO3Sn and a molecular weight of 578.43 g/mol. Its IUPAC name is 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin.

Molecular Properties

Compound Name5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin
PubChem CID164522288
Molecular FormulaC29H49NO3Sn
Molecular Weight578.43 g/mol
Exact Mass579.27
IUPAC Name5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1ccc(O[C@H]2CCC[C@H](C(=O)OC(C)C)C2)c(C)n1
InChIInChI=1S/C16H22NO3.C13H27.Sn/c1-11(2)19-16(18)13-6-4-7-14(10-13)20-15-8-5-9-17-12(15)3;1-4-7-10-13(11-8-5-2)12-9-6-3;/h5,8,11,13-14H,4,6-7,10H2,1-3H3;4-12H2,1-3H3;/t13-,14-;;/m0../s1
InChIKeyOPHXQWGJCJSTEC-AXEKQOJOSA-N
XLogP7.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.43
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin with MolForge

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Related Compounds

trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 164522310
trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163541845
propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate
CID 166853099
propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 175696876
trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 166853615
trans-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate
CID 155226945
trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate
CID 161401837
3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate
CID 66984024
trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153718
trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163298112
trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155678564
cis-(1S,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;cis-(1R,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1R,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163955599

Frequently Asked Questions

What is the IUPAC name of 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin?
The IUPAC name of 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin (CID 164522288) is 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin.
What is the SMILES notation for 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin?
The canonical SMILES for 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin is CCCCC(CCCC)(CCCC)[Sn]c1ccc(O[C@H]2CCC[C@H](C(=O)OC(C)C)C2)c(C)n1.
What is the InChIKey of 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin?
The InChIKey is OPHXQWGJCJSTEC-AXEKQOJOSA-N. The full InChI is InChI=1S/C16H22NO3.C13H27.Sn/c1-11(2)19-16(18)13-6-4-7-14(10-13)20-15-8-5-9-17-12(15)3;1-4-7-10-13(11-8-5-2)12-9-6-3;/h5,8,11,13-14H,4,6-7,10H2,1-3H3;4-12H2,1-3H3;/t13-,14-;;/m0../s1.
What are the key properties of 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin?
5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin has a molecular weight of 578.43 g/mol, XLogP of 7.34, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin is sourced from PubChem (CID 164522288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).