N-methyl-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

C28H39N5O — CID 110875505

IUPACN-methyl-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
SMILESCN(Cc1cccnc1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23
InChIInChI=1S/C28H39N5O/c1-31(19-22-7-3-13-29-17-22)27(34)12-2-11-26-25-10-6-16-32-15-5-9-24(28(25)32)21-33(26)20-23-8-4-14-30-18-23/h3-4,7-8,13-14,17-18,24-26,28H,2,5-6,9-12,15-16,19-21H2,1H3/t24-,25+,26+,28-/m0/s1
InChIKeyNOBWJTFDBXNZQP-NLFSJDMNSA-N
MW461.65 g/mol
LogP3.98
Rot. Bonds8

About N-methyl-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-methyl-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 110875505) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is N-methyl-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-methyl-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 CID110875505
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC NameN-methyl-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
SMILESCN(Cc1cccnc1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23
InChIInChI=1S/C28H39N5O/c1-31(19-22-7-3-13-29-17-22)27(34)12-2-11-26-25-10-6-16-32-15-5-9-24(28(25)32)21-33(26)20-23-8-4-14-30-18-23/h3-4,7-8,13-14,17-18,24-26,28H,2,5-6,9-12,15-16,19-21H2,1H3/t24-,25+,26+,28-/m0/s1
InChIKeyNOBWJTFDBXNZQP-NLFSJDMNSA-N
XLogP3.98
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-methyl-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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Frequently Asked Questions

What is the IUPAC name of N-methyl-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-methyl-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 110875505) is N-methyl-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-methyl-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-methyl-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 CN(Cc1cccnc1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23.
What is the InChIKey of N-methyl-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 NOBWJTFDBXNZQP-NLFSJDMNSA-N. The full InChI is InChI=1S/C28H39N5O/c1-31(19-22-7-3-13-29-17-22)27(34)12-2-11-26-25-10-6-16-32-15-5-9-24(28(25)32)21-33(26)20-23-8-4-14-30-18-23/h3-4,7-8,13-14,17-18,24-26,28H,2,5-6,9-12,15-16,19-21H2,1H3/t24-,25+,26+,28-/m0/s1.
What are the key properties of N-methyl-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-methyl-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 461.65 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-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 110875505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).