N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

C33H47N5O — CID 110875488

IUPACN-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H47N5O/c39-32(35-29-15-20-36(21-16-29)23-26-8-2-1-3-9-26)14-4-13-31-30-12-7-19-37-18-6-11-28(33(30)37)25-38(31)24-27-10-5-17-34-22-27/h1-3,5,8-10,17,22,28-31,33H,4,6-7,11-16,18-21,23-25H2,(H,35,39)/t28-,30+,31+,33-/m0/s1
InChIKeyMATOWGQKOULHBG-VVHQHVLRSA-N
MW529.77 g/mol
LogP4.71
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110875488) has the molecular formula C33H47N5O and a molecular weight of 529.77 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110875488
Molecular FormulaC33H47N5O
Molecular Weight529.77 g/mol
Exact Mass529.38
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H47N5O/c39-32(35-29-15-20-36(21-16-29)23-26-8-2-1-3-9-26)14-4-13-31-30-12-7-19-37-18-6-11-28(33(30)37)25-38(31)24-27-10-5-17-34-22-27/h1-3,5,8-10,17,22,28-31,33H,4,6-7,11-16,18-21,23-25H2,(H,35,39)/t28-,30+,31+,33-/m0/s1
InChIKeyMATOWGQKOULHBG-VVHQHVLRSA-N
XLogP4.71
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.77
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide with MolForge

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Related Compounds

4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-pyridin-3-ylbutanamide
CID 110875457
N-(pyridin-3-ylmethyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195773
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 110195792
N-[(4-fluorophenyl)methyl]-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195778
1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
CID 110875432
N-ethyl-N-(pyridin-4-ylmethyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110875492
4-[(5R,6R,9R,13S)-7-[(3-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676695
2-pyridin-3-yl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 91774888
N',N'-diethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]butanediamide
CID 154795042
N-(1-benzylpiperidin-4-yl)-3-(pyridin-3-ylsulfonylamino)propanamide
CID 39895873
4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194869
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110875488) is N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is MATOWGQKOULHBG-VVHQHVLRSA-N. The full InChI is InChI=1S/C33H47N5O/c39-32(35-29-15-20-36(21-16-29)23-26-8-2-1-3-9-26)14-4-13-31-30-12-7-19-37-18-6-11-28(33(30)37)25-38(31)24-27-10-5-17-34-22-27/h1-3,5,8-10,17,22,28-31,33H,4,6-7,11-16,18-21,23-25H2,(H,35,39)/t28-,30+,31+,33-/m0/s1.
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 529.77 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110875488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).