[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride

C27H38ClN7O6 — CID 87243027

About [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride

[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride (PubChem CID 87243027) has the molecular formula C27H38ClN7O6 and a molecular weight of 592.10 g/mol. Its IUPAC name is [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride
• PubChem CID: 87243027
• Molecular Formula: C27H38ClN7O6
• Molecular Weight: 592.10 g/mol
• Exact Mass: 591.26
• IUPAC Name: [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride
• SMILES: CNNCc1ccc(C(=O)NC(C)C)cc1.CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12.Cl
• InChI: InChI=1S/C15H18N4O5.C12H19N3O.ClH/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22);4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H/t6-,7+,13+,15-;;/m1../s1
• InChIKey: GMRLKNMJPDCUNO-SZMQCZSBSA-N
• XLogP: -0.18
• TPSA: 200.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.10
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride?

The IUPAC name of [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride (CID 87243027) is [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride.

What is the SMILES notation for [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride?

The canonical SMILES for [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride is CNNCc1ccc(C(=O)NC(C)C)cc1.CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12.Cl.

What is the InChIKey of [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride?

The InChIKey is GMRLKNMJPDCUNO-SZMQCZSBSA-N. The full InChI is InChI=1S/C15H18N4O5.C12H19N3O.ClH/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22);4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H/t6-,7+,13+,15-;;/m1../s1.

What are the key properties of [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride?

[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride has a molecular weight of 592.10 g/mol, XLogP of -0.18, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 87243027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).