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

C29H40N4O2 — CID 110875499

IUPACN-(2-methoxy-5-methylphenyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCOc1ccc(C)cc1NC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23
InChIInChI=1S/C29H40N4O2/c1-21-12-13-27(35-2)25(17-21)31-28(34)11-3-10-26-24-9-6-16-32-15-5-8-23(29(24)32)20-33(26)19-22-7-4-14-30-18-22/h4,7,12-14,17-18,23-24,26,29H,3,5-6,8-11,15-16,19-20H2,1-2H3,(H,31,34)/t23-,24+,26+,29-/m0/s1
InChIKeyBTJKAXLBJDDEID-ZICYKWEPSA-N
MW476.67 g/mol
LogP4.88
Rot. Bonds8

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

N-(2-methoxy-5-methylphenyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110875499) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110875499
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC NameN-(2-methoxy-5-methylphenyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCOc1ccc(C)cc1NC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23
InChIInChI=1S/C29H40N4O2/c1-21-12-13-27(35-2)25(17-21)31-28(34)11-3-10-26-24-9-6-16-32-15-5-8-23(29(24)32)20-33(26)19-22-7-4-14-30-18-22/h4,7,12-14,17-18,23-24,26,29H,3,5-6,8-11,15-16,19-20H2,1-2H3,(H,31,34)/t23-,24+,26+,29-/m0/s1
InChIKeyBTJKAXLBJDDEID-ZICYKWEPSA-N
XLogP4.88
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110875499) is N-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is COc1ccc(C)cc1NC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is BTJKAXLBJDDEID-ZICYKWEPSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-21-12-13-27(35-2)25(17-21)31-28(34)11-3-10-26-24-9-6-16-32-15-5-8-23(29(24)32)20-33(26)19-22-7-4-14-30-18-22/h4,7,12-14,17-18,23-24,26,29H,3,5-6,8-11,15-16,19-20H2,1-2H3,(H,31,34)/t23-,24+,26+,29-/m0/s1.
What are the key properties of N-(2-methoxy-5-methylphenyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-(2-methoxy-5-methylphenyl)-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 476.67 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-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 110875499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).