(10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C23H22N2O4S — CID 98446739

IUPAC(10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCOCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccccc3C=C[C@H]21
InChIInChI=1S/C23H22N2O4S/c1-29-12-5-11-24-22(27)18-16-10-9-14-6-2-3-7-15(14)25(16)20(19(18)23(24)28)21(26)17-8-4-13-30-17/h2-4,6-10,13,16,18-20H,5,11-12H2,1H3/t16-,18+,19+,20-/m1/s1
InChIKeySUTNMNSFISDCJM-BTHPGYMESA-N
MW422.51 g/mol
LogP2.85
Rot. Bonds6

About (10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 98446739) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID98446739
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name(10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCOCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccccc3C=C[C@H]21
InChIInChI=1S/C23H22N2O4S/c1-29-12-5-11-24-22(27)18-16-10-9-14-6-2-3-7-15(14)25(16)20(19(18)23(24)28)21(26)17-8-4-13-30-17/h2-4,6-10,13,16,18-20H,5,11-12H2,1H3/t16-,18+,19+,20-/m1/s1
InChIKeySUTNMNSFISDCJM-BTHPGYMESA-N
XLogP2.85
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 98446739) is (10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccccc3C=C[C@H]21.
What is the InChIKey of (10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is SUTNMNSFISDCJM-BTHPGYMESA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-29-12-5-11-24-22(27)18-16-10-9-14-6-2-3-7-15(14)25(16)20(19(18)23(24)28)21(26)17-8-4-13-30-17/h2-4,6-10,13,16,18-20H,5,11-12H2,1H3/t16-,18+,19+,20-/m1/s1.
What are the key properties of (10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 422.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 98446739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).