(1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide

C26H30N6O — CID 69461654

IUPAC(1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
SMILESO=C(NCc1nc2ncccc2[nH]1)[C@@H]1CC[C@H]2[C@@H]3CCC4[C@H](C=Cc5nccn54)[C@H]3CC[C@@H]21
InChIInChI=1S/C26H30N6O/c33-26(29-14-23-30-21-2-1-11-28-25(21)31-23)20-6-5-15-16-7-9-22-19(17(16)3-4-18(15)20)8-10-24-27-12-13-32(22)24/h1-2,8,10-13,15-20,22H,3-7,9,14H2,(H,29,33)(H,28,30,31)/t15-,16-,17-,18-,19+,20+,22?/m0/s1
InChIKeyFNJLLKBCWXWZLM-UVHCKLJTSA-N
MW442.57 g/mol
LogP4.12
Rot. Bonds3

About (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide

(1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide (PubChem CID 69461654) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound Name(1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
PubChem CID69461654
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name(1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
SMILESO=C(NCc1nc2ncccc2[nH]1)[C@@H]1CC[C@H]2[C@@H]3CCC4[C@H](C=Cc5nccn54)[C@H]3CC[C@@H]21
InChIInChI=1S/C26H30N6O/c33-26(29-14-23-30-21-2-1-11-28-25(21)31-23)20-6-5-15-16-7-9-22-19(17(16)3-4-18(15)20)8-10-24-27-12-13-32(22)24/h1-2,8,10-13,15-20,22H,3-7,9,14H2,(H,29,33)(H,28,30,31)/t15-,16-,17-,18-,19+,20+,22?/m0/s1
InChIKeyFNJLLKBCWXWZLM-UVHCKLJTSA-N
XLogP4.12
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The IUPAC name of (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide (CID 69461654) is (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide.
What is the SMILES notation for (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The canonical SMILES for (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide is O=C(NCc1nc2ncccc2[nH]1)[C@@H]1CC[C@H]2[C@@H]3CCC4[C@H](C=Cc5nccn54)[C@H]3CC[C@@H]21.
What is the InChIKey of (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The InChIKey is FNJLLKBCWXWZLM-UVHCKLJTSA-N. The full InChI is InChI=1S/C26H30N6O/c33-26(29-14-23-30-21-2-1-11-28-25(21)31-23)20-6-5-15-16-7-9-22-19(17(16)3-4-18(15)20)8-10-24-27-12-13-32(22)24/h1-2,8,10-13,15-20,22H,3-7,9,14H2,(H,29,33)(H,28,30,31)/t15-,16-,17-,18-,19+,20+,22?/m0/s1.
What are the key properties of (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
(1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 69461654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).