2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide

C25H28N6O2S — CID 177092957

IUPAC2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCc1sc2c(c1C)C(c1ccc(C#CCN)cc1)=N[C@@H](CC(=O)N(C)CCO)c1nnc(C)n1-2
InChIInChI=1S/C25H28N6O2S/c1-15-16(2)34-25-22(15)23(19-9-7-18(8-10-19)6-5-11-26)27-20(14-21(33)30(4)12-13-32)24-29-28-17(3)31(24)25/h7-10,20,32H,11-14,26H2,1-4H3/t20-/m0/s1
InChIKeyBIAXZLFYAFJSQX-FQEVSTJZSA-N
MW476.61 g/mol
LogP2.30
Rot. Bonds5

About 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide

2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 177092957) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID177092957
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCc1sc2c(c1C)C(c1ccc(C#CCN)cc1)=N[C@@H](CC(=O)N(C)CCO)c1nnc(C)n1-2
InChIInChI=1S/C25H28N6O2S/c1-15-16(2)34-25-22(15)23(19-9-7-18(8-10-19)6-5-11-26)27-20(14-21(33)30(4)12-13-32)24-29-28-17(3)31(24)25/h7-10,20,32H,11-14,26H2,1-4H3/t20-/m0/s1
InChIKeyBIAXZLFYAFJSQX-FQEVSTJZSA-N
XLogP2.30
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide with MolForge

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Related Compounds

2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-methylacetohydrazide
CID 177092997
2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]acetic acid
CID 166652772
3-[4-[(9S)-4,5,13-trimethyl-9-(1,3-thiazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-yn-1-amine
CID 177092978
2-[(9R)-4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 146450787
2-[(9S)-7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-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]acetic acid
CID 166652736
1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-2-[(9S)-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]ethanone
CID 168938771
tert-butyl 2-[7-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-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]acetate
CID 146479098
2-[(9S)-7-[4-(3-acetamidoprop-1-ynyl)phenyl]-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]acetic acid
CID 146450788
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
tert-butyl 2-[7-[4-(4-aminobut-1-ynyl)phenyl]-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]acetate;tert-butyl 2-[7-[4-(3-aminoprop-1-ynyl)phenyl]-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]acetate;tert-butyl 2-[7-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-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]acetate;tert-butyl 2-[4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 160949789
N-[3-[3-(3-aminoprop-1-ynyl)phenyl]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;hydrochloride
CID 176728039
butyl N-[6-[[2-[(9S)-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]acetyl]-methylamino]hexyl]-N-methylcarbamate
CID 175711036

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide (CID 177092957) is 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide is Cc1sc2c(c1C)C(c1ccc(C#CCN)cc1)=N[C@@H](CC(=O)N(C)CCO)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is BIAXZLFYAFJSQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-15-16(2)34-25-22(15)23(19-9-7-18(8-10-19)6-5-11-26)27-20(14-21(33)30(4)12-13-32)24-29-28-17(3)31(24)25/h7-10,20,32H,11-14,26H2,1-4H3/t20-/m0/s1.
What are the key properties of 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide?
2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 476.61 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 177092957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).