N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

About N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (PubChem CID 176728111) has the molecular formula C30H26ClN7OS and a molecular weight of 568.11 g/mol. Its IUPAC name is N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

Molecular Properties

Compound Name	N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
PubChem CID	176728111
Molecular Formula	C30H26ClN7OS
Molecular Weight	568.11 g/mol
Exact Mass	567.16
IUPAC Name	N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
SMILES	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCC#Cc1ccc(C#CCN)nc1)c1nnc(C)n1-2
InChI	InChI=1S/C30H26ClN7OS/c1-18-19(2)40-30-27(18)28(22-9-11-23(31)12-10-22)35-25(29-37-36-20(3)38(29)30)16-26(39)33-15-5-6-21-8-13-24(34-17-21)7-4-14-32/h8-13,17,25H,14-16,32H2,1-3H3,(H,33,39)
InChIKey	RQRRFMZSUZEPHD-UHFFFAOYSA-N
XLogP	4.06
TPSA	111.08 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.11
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The IUPAC name of N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (CID 176728111) is N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

What is the SMILES notation for N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The canonical SMILES for N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCC#Cc1ccc(C#CCN)nc1)c1nnc(C)n1-2.

What is the InChIKey of N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The InChIKey is RQRRFMZSUZEPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN7OS/c1-18-19(2)40-30-27(18)28(22-9-11-23(31)12-10-22)35-25(29-37-36-20(3)38(29)30)16-26(39)33-15-5-6-21-8-13-24(34-17-21)7-4-14-32/h8-13,17,25H,14-16,32H2,1-3H3,(H,33,39).

What are the key properties of N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide has a molecular weight of 568.11 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(3-aminoprop-1-ynyl)-3-pyridinyl]prop-2-ynyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 176728111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).