tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate

C29H37ClN6O2S — CID 164871541

About tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164871541) has the molecular formula C29H37ClN6O2S and a molecular weight of 569.18 g/mol. Its IUPAC name is tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164871541
• Molecular Formula: C29H37ClN6O2S
• Molecular Weight: 569.18 g/mol
• Exact Mass: 568.24
• IUPAC Name: tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CN(N)/C=C(\N)Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CCN(C(=O)OC(C)(C)C)C3)CCC4)c2s1
• InChI: InChI=1S/C29H37ClN6O2S/c1-29(2,3)38-28(37)35-11-8-21(17-35)36-10-5-6-18-12-19(30)13-24(26(18)36)23-7-9-33-25-15-22(39-27(23)25)14-20(31)16-34(4)32/h7,9,12-13,15-16,21H,5-6,8,10-11,14,17,31-32H2,1-4H3/b20-16-
• InChIKey: KUAMYFBPPUNMEC-SILNSSARSA-N
• XLogP: 5.53
• TPSA: 100.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.18
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (CID 164871541) is tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate is CN(N)/C=C(\N)Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CCN(C(=O)OC(C)(C)C)C3)CCC4)c2s1.

What is the InChIKey of tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is KUAMYFBPPUNMEC-SILNSSARSA-N. The full InChI is InChI=1S/C29H37ClN6O2S/c1-29(2,3)38-28(37)35-11-8-21(17-35)36-10-5-6-18-12-19(30)13-24(26(18)36)23-7-9-33-25-15-22(39-27(23)25)14-20(31)16-34(4)32/h7,9,12-13,15-16,21H,5-6,8,10-11,14,17,31-32H2,1-4H3/b20-16-.

What are the key properties of tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 569.18 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164871541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).