4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide

C27H35N5O2 — CID 110195948

IUPAC4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)NCc1ccccn1
InChIInChI=1S/C27H35N5O2/c33-25(30-18-22-9-1-2-14-29-22)12-3-11-24-23-10-6-16-31-15-5-8-21(26(23)31)19-32(24)27(34)20-7-4-13-28-17-20/h1-2,4,7,9,13-14,17,21,23-24,26H,3,5-6,8,10-12,15-16,18-19H2,(H,30,33)/t21-,23+,24+,26-/m0/s1
InChIKeyRFPVXWBZCAWKED-PFHLPCBSSA-N
MW461.61 g/mol
LogP3.28
Rot. Bonds7

About 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide

4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 110195948) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide
PubChem CID110195948
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)NCc1ccccn1
InChIInChI=1S/C27H35N5O2/c33-25(30-18-22-9-1-2-14-29-22)12-3-11-24-23-10-6-16-31-15-5-8-21(26(23)31)19-32(24)27(34)20-7-4-13-28-17-20/h1-2,4,7,9,13-14,17,21,23-24,26H,3,5-6,8,10-12,15-16,18-19H2,(H,30,33)/t21-,23+,24+,26-/m0/s1
InChIKeyRFPVXWBZCAWKED-PFHLPCBSSA-N
XLogP3.28
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide (CID 110195948) is 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)NCc1ccccn1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide?
The InChIKey is RFPVXWBZCAWKED-PFHLPCBSSA-N. The full InChI is InChI=1S/C27H35N5O2/c33-25(30-18-22-9-1-2-14-29-22)12-3-11-24-23-10-6-16-31-15-5-8-21(26(23)31)19-32(24)27(34)20-7-4-13-28-17-20/h1-2,4,7,9,13-14,17,21,23-24,26H,3,5-6,8,10-12,15-16,18-19H2,(H,30,33)/t21-,23+,24+,26-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide?
4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 461.61 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 110195948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).