N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide

C33H49N5O2 — CID 56857665

IUPACN-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
SMILESCOc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)NC2CCCCCCC2)CC1
InChIInChI=1S/C33H49N5O2/c1-40-32-14-8-7-13-31(32)38-22-20-37(21-23-38)30-17-19-36(25-27-10-9-18-34-24-27)26-28(30)15-16-33(39)35-29-11-5-3-2-4-6-12-29/h7-10,13-14,18,24,28-30H,2-6,11-12,15-17,19-23,25-26H2,1H3,(H,35,39)/t28-,30+/m0/s1
InChIKeyLAHNDURVNONQRO-MFMCTBQISA-N
MW547.79 g/mol
LogP5.11
Rot. Bonds9

About N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide

N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide (PubChem CID 56857665) has the molecular formula C33H49N5O2 and a molecular weight of 547.79 g/mol. Its IUPAC name is N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
PubChem CID56857665
Molecular FormulaC33H49N5O2
Molecular Weight547.79 g/mol
Exact Mass547.39
IUPAC NameN-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
SMILESCOc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)NC2CCCCCCC2)CC1
InChIInChI=1S/C33H49N5O2/c1-40-32-14-8-7-13-31(32)38-22-20-37(21-23-38)30-17-19-36(25-27-10-9-18-34-24-27)26-28(30)15-16-33(39)35-29-11-5-3-2-4-6-12-29/h7-10,13-14,18,24,28-30H,2-6,11-12,15-17,19-23,25-26H2,1H3,(H,35,39)/t28-,30+/m0/s1
InChIKeyLAHNDURVNONQRO-MFMCTBQISA-N
XLogP5.11
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.79
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
CID 28740083
methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
CID 29209050
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759209
N-cyclopentyl-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 56857828
methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 133124408
3-cyclopentyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]propanamide
CID 86965679
1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one
CID 126464361
1-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 42519173
2-(2,4-dimethoxyphenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 91831148
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 126464264
N-(cyclohexylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2653840
2-cyclohexyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]acetamide
CID 86965524

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide?
The IUPAC name of N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide (CID 56857665) is N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide is COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)NC2CCCCCCC2)CC1.
What is the InChIKey of N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide?
The InChIKey is LAHNDURVNONQRO-MFMCTBQISA-N. The full InChI is InChI=1S/C33H49N5O2/c1-40-32-14-8-7-13-31(32)38-22-20-37(21-23-38)30-17-19-36(25-27-10-9-18-34-24-27)26-28(30)15-16-33(39)35-29-11-5-3-2-4-6-12-29/h7-10,13-14,18,24,28-30H,2-6,11-12,15-17,19-23,25-26H2,1H3,(H,35,39)/t28-,30+/m0/s1.
What are the key properties of N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide?
N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide has a molecular weight of 547.79 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 56857665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).