(9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C28H18N4O3 — CID 136800465

IUPAC(9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESOc1ccc2c(c1)Oc1ncn3nc(-c4cc5ccccc5cc4O)nc3c1[C@H]2c1ccccc1
InChIInChI=1S/C28H18N4O3/c33-19-10-11-20-23(14-19)35-28-25(24(20)16-6-2-1-3-7-16)27-30-26(31-32(27)15-29-28)21-12-17-8-4-5-9-18(17)13-22(21)34/h1-15,24,33-34H/t24-/m0/s1
InChIKeyAMMYDOCSCXDLAS-DEOSSOPVSA-N
MW458.48 g/mol
LogP5.64
Rot. Bonds2

About (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

(9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 136800465) has the molecular formula C28H18N4O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

Compound Name(9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
PubChem CID136800465
Molecular FormulaC28H18N4O3
Molecular Weight458.48 g/mol
Exact Mass458.14
IUPAC Name(9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESOc1ccc2c(c1)Oc1ncn3nc(-c4cc5ccccc5cc4O)nc3c1[C@H]2c1ccccc1
InChIInChI=1S/C28H18N4O3/c33-19-10-11-20-23(14-19)35-28-25(24(20)16-6-2-1-3-7-16)27-30-26(31-32(27)15-29-28)21-12-17-8-4-5-9-18(17)13-22(21)34/h1-15,24,33-34H/t24-/m0/s1
InChIKeyAMMYDOCSCXDLAS-DEOSSOPVSA-N
XLogP5.64
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The IUPAC name of (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 136800465) is (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.
What is the SMILES notation for (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The canonical SMILES for (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is Oc1ccc2c(c1)Oc1ncn3nc(-c4cc5ccccc5cc4O)nc3c1[C@H]2c1ccccc1.
What is the InChIKey of (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The InChIKey is AMMYDOCSCXDLAS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H18N4O3/c33-19-10-11-20-23(14-19)35-28-25(24(20)16-6-2-1-3-7-16)27-30-26(31-32(27)15-29-28)21-12-17-8-4-5-9-18(17)13-22(21)34/h1-15,24,33-34H/t24-/m0/s1.
What are the key properties of (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
(9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 458.48 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-13-(3-hydroxynaphthalen-2-yl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 136800465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).