2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide

C54H49ClN14O3 — CID 118420596

IUPAC2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
SMILESCNC(=O)CCNC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1.O=C(NCCN1CCCC1)c1ccc(-c2ccc3nnn(Cc4ccc5cccnc5c4)c3n2)cc1Cl
InChIInChI=1S/C28H26ClN7O.C26H23N7O2/c29-23-17-21(7-8-22(23)28(37)31-12-15-35-13-1-2-14-35)24-9-10-25-27(32-24)36(34-33-25)18-19-5-6-20-4-3-11-30-26(20)16-19;1-27-24(34)12-14-29-26(35)19-7-5-18(6-8-19)22-10-11-23-25(30-22)33(32-31-23)16-17-4-9-21-20(15-17)3-2-13-28-21/h3-11,16-17H,1-2,12-15,18H2,(H,31,37);2-11,13,15H,12,14,16H2,1H3,(H,27,34)(H,29,35)
InChIKeyKAODJCMODLSJFW-UHFFFAOYSA-N
MW977.53 g/mol
LogP7.52
Rot. Bonds14

About 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide

2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide (PubChem CID 118420596) has the molecular formula C54H49ClN14O3 and a molecular weight of 977.53 g/mol. Its IUPAC name is 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
PubChem CID118420596
Molecular FormulaC54H49ClN14O3
Molecular Weight977.53 g/mol
Exact Mass976.38
IUPAC Name2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
SMILESCNC(=O)CCNC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1.O=C(NCCN1CCCC1)c1ccc(-c2ccc3nnn(Cc4ccc5cccnc5c4)c3n2)cc1Cl
InChIInChI=1S/C28H26ClN7O.C26H23N7O2/c29-23-17-21(7-8-22(23)28(37)31-12-15-35-13-1-2-14-35)24-9-10-25-27(32-24)36(34-33-25)18-19-5-6-20-4-3-11-30-26(20)16-19;1-27-24(34)12-14-29-26(35)19-7-5-18(6-8-19)22-10-11-23-25(30-22)33(32-31-23)16-17-4-9-21-20(15-17)3-2-13-28-21/h3-11,16-17H,1-2,12-15,18H2,(H,31,37);2-11,13,15H,12,14,16H2,1H3,(H,27,34)(H,29,35)
InChIKeyKAODJCMODLSJFW-UHFFFAOYSA-N
XLogP7.52
TPSA203.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.53
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
The IUPAC name of 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide (CID 118420596) is 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide is CNC(=O)CCNC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1.O=C(NCCN1CCCC1)c1ccc(-c2ccc3nnn(Cc4ccc5cccnc5c4)c3n2)cc1Cl.
What is the InChIKey of 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
The InChIKey is KAODJCMODLSJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O.C26H23N7O2/c29-23-17-21(7-8-22(23)28(37)31-12-15-35-13-1-2-14-35)24-9-10-25-27(32-24)36(34-33-25)18-19-5-6-20-4-3-11-30-26(20)16-19;1-27-24(34)12-14-29-26(35)19-7-5-18(6-8-19)22-10-11-23-25(30-22)33(32-31-23)16-17-4-9-21-20(15-17)3-2-13-28-21/h3-11,16-17H,1-2,12-15,18H2,(H,31,37);2-11,13,15H,12,14,16H2,1H3,(H,27,34)(H,29,35).
What are the key properties of 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide has a molecular weight of 977.53 g/mol, XLogP of 7.52, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-[3-(quinolin-7-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;N-[3-(methylamino)-3-oxopropyl]-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118420596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).