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

C29H41N5O — CID 110875492

IUPACN-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
SMILESCCN(Cc1ccncc1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23
InChIInChI=1S/C29H41N5O/c1-2-32(20-23-12-15-30-16-13-23)28(35)11-3-10-27-26-9-6-18-33-17-5-8-25(29(26)33)22-34(27)21-24-7-4-14-31-19-24/h4,7,12-16,19,25-27,29H,2-3,5-6,8-11,17-18,20-22H2,1H3/t25-,26+,27+,29-/m0/s1
InChIKeyFCVPHBICFQCUPH-ODNCNNFYSA-N
MW475.68 g/mol
LogP4.37
Rot. Bonds9

About 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

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 (PubChem CID 110875492) has the molecular formula C29H41N5O and a molecular weight of 475.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID110875492
Molecular FormulaC29H41N5O
Molecular Weight475.68 g/mol
Exact Mass475.33
IUPAC NameN-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
SMILESCCN(Cc1ccncc1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23
InChIInChI=1S/C29H41N5O/c1-2-32(20-23-12-15-30-16-13-23)28(35)11-3-10-27-26-9-6-18-33-17-5-8-25(29(26)33)22-34(27)21-24-7-4-14-31-19-24/h4,7,12-16,19,25-27,29H,2-3,5-6,8-11,17-18,20-22H2,1H3/t25-,26+,27+,29-/m0/s1
InChIKeyFCVPHBICFQCUPH-ODNCNNFYSA-N
XLogP4.37
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-pyridin-3-ylbutanamide
CID 110875457
4-[(5R,6R,9R,13S)-7-[(3-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676695
6-[ethyl(pyridin-4-ylmethyl)amino]-6-oxohexanoic acid
CID 54876323
1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
CID 110875564
1-(4-phenylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
CID 110875560
N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171156574
N',N'-diethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]butanediamide
CID 154795042
(2S)-N-ethyl-N-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 95629690

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(Cc1ccncc1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23.
What is the InChIKey of 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?
The InChIKey is FCVPHBICFQCUPH-ODNCNNFYSA-N. The full InChI is InChI=1S/C29H41N5O/c1-2-32(20-23-12-15-30-16-13-23)28(35)11-3-10-27-26-9-6-18-33-17-5-8-25(29(26)33)22-34(27)21-24-7-4-14-31-19-24/h4,7,12-16,19,25-27,29H,2-3,5-6,8-11,17-18,20-22H2,1H3/t25-,26+,27+,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 475.68 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110875492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).