(13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide

C20H26N4O2 — CID 11898200

IUPAC(13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide
SMILESNNC(=O)[C@@H]1[C@H]2C[C@H]3Cc4[nH]c5ccccc5c4CN3C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C20H26N4O2/c21-23-20(26)19-14-7-12-8-17-15(13-3-1-2-4-16(13)22-17)10-24(12)9-11(14)5-6-18(19)25/h1-4,11-12,14,18-19,22,25H,5-10,21H2,(H,23,26)/t11-,12-,14-,18-,19+/m0/s1
InChIKeyFSQRVRPQXUTOFA-BCGVMYJISA-N
MW354.45 g/mol
LogP1.29
Rot. Bonds1

About (13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide

(13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide (PubChem CID 11898200) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide.

Molecular Properties

Compound Name(13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide
PubChem CID11898200
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide
SMILESNNC(=O)[C@@H]1[C@H]2C[C@H]3Cc4[nH]c5ccccc5c4CN3C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C20H26N4O2/c21-23-20(26)19-14-7-12-8-17-15(13-3-1-2-4-16(13)22-17)10-24(12)9-11(14)5-6-18(19)25/h1-4,11-12,14,18-19,22,25H,5-10,21H2,(H,23,26)/t11-,12-,14-,18-,19+/m0/s1
InChIKeyFSQRVRPQXUTOFA-BCGVMYJISA-N
XLogP1.29
TPSA94.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 69231611
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Frequently Asked Questions

What is the IUPAC name of (13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide?
The IUPAC name of (13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide (CID 11898200) is (13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide.
What is the SMILES notation for (13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide?
The canonical SMILES for (13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide is NNC(=O)[C@@H]1[C@H]2C[C@H]3Cc4[nH]c5ccccc5c4CN3C[C@@H]2CC[C@@H]1O.
What is the InChIKey of (13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide?
The InChIKey is FSQRVRPQXUTOFA-BCGVMYJISA-N. The full InChI is InChI=1S/C20H26N4O2/c21-23-20(26)19-14-7-12-8-17-15(13-3-1-2-4-16(13)22-17)10-24(12)9-11(14)5-6-18(19)25/h1-4,11-12,14,18-19,22,25H,5-10,21H2,(H,23,26)/t11-,12-,14-,18-,19+/m0/s1.
What are the key properties of (13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide?
(13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide has a molecular weight of 354.45 g/mol, XLogP of 1.29, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide is sourced from PubChem (CID 11898200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).