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

C27H37N5O — CID 110195773

IUPACN-(pyridin-3-ylmethyl)-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)NCc1cccnc1
InChIInChI=1S/C27H37N5O/c33-26(30-18-21-6-2-12-28-16-21)11-1-10-25-24-9-5-15-31-14-4-8-23(27(24)31)20-32(25)19-22-7-3-13-29-17-22/h2-3,6-7,12-13,16-17,23-25,27H,1,4-5,8-11,14-15,18-20H2,(H,30,33)/t23-,24+,25+,27-/m0/s1
InChIKeyKVHXAQGFELEFAO-FCRYVSRXSA-N
MW447.63 g/mol
LogP3.64
Rot. Bonds8

About 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

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 (PubChem CID 110195773) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110195773
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC NameN-(pyridin-3-ylmethyl)-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)NCc1cccnc1
InChIInChI=1S/C27H37N5O/c33-26(30-18-21-6-2-12-28-16-21)11-1-10-25-24-9-5-15-31-14-4-8-23(27(24)31)20-32(25)19-22-7-3-13-29-17-22/h2-3,6-7,12-13,16-17,23-25,27H,1,4-5,8-11,14-15,18-20H2,(H,30,33)/t23-,24+,25+,27-/m0/s1
InChIKeyKVHXAQGFELEFAO-FCRYVSRXSA-N
XLogP3.64
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
N-benzyl-4-[(5S,6R,9S,13S)-7-methylsulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194887
4-[(5R,6R,9R,13S)-7-[(3-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676695
4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide
CID 122190991
N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110875408
methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 118716667
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
CID 110195689
4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194869

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23)NCc1cccnc1.
What is the InChIKey of 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?
The InChIKey is KVHXAQGFELEFAO-FCRYVSRXSA-N. The full InChI is InChI=1S/C27H37N5O/c33-26(30-18-21-6-2-12-28-16-21)11-1-10-25-24-9-5-15-31-14-4-8-23(27(24)31)20-32(25)19-22-7-3-13-29-17-22/h2-3,6-7,12-13,16-17,23-25,27H,1,4-5,8-11,14-15,18-20H2,(H,30,33)/t23-,24+,25+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 447.63 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110195773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).