[(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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

C19H24N4O7 — CID 15222937

IUPAC[(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC4OCCO4)C3=O)N1C[C@@H]1N[C@@H]12
InChIInChI=1S/C19H24N4O7/c1-8-13(21-5-11-28-3-4-29-11)16(25)12-9(7-30-18(20)26)19(27-2)17-10(22-17)6-23(19)14(12)15(8)24/h9-11,17,21-22H,3-7H2,1-2H3,(H2,20,26)/t9-,10+,17+,19-/m1/s1
InChIKeyJEXDQFXCYQLTOO-ITEYQGMCSA-N
MW420.42 g/mol
LogP-1.65
Rot. Bonds6

About [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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

[(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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 (PubChem CID 15222937) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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.

Molecular Properties

Compound Name[(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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
PubChem CID15222937
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name[(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC4OCCO4)C3=O)N1C[C@@H]1N[C@@H]12
InChIInChI=1S/C19H24N4O7/c1-8-13(21-5-11-28-3-4-29-11)16(25)12-9(7-30-18(20)26)19(27-2)17-10(22-17)6-23(19)14(12)15(8)24/h9-11,17,21-22H,3-7H2,1-2H3,(H2,20,26)/t9-,10+,17+,19-/m1/s1
InChIKeyJEXDQFXCYQLTOO-ITEYQGMCSA-N
XLogP-1.65
TPSA151.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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?
The IUPAC name of [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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 (CID 15222937) is [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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.
What is the SMILES notation for [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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?
The canonical SMILES for [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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 is CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC4OCCO4)C3=O)N1C[C@@H]1N[C@@H]12.
What is the InChIKey of [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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?
The InChIKey is JEXDQFXCYQLTOO-ITEYQGMCSA-N. The full InChI is InChI=1S/C19H24N4O7/c1-8-13(21-5-11-28-3-4-29-11)16(25)12-9(7-30-18(20)26)19(27-2)17-10(22-17)6-23(19)14(12)15(8)24/h9-11,17,21-22H,3-7H2,1-2H3,(H2,20,26)/t9-,10+,17+,19-/m1/s1.
What are the key properties of [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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?
[(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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 has a molecular weight of 420.42 g/mol, XLogP of -1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,7R,8S)-11-(1,3-dioxolan-2-ylmethylamino)-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 is sourced from PubChem (CID 15222937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).