(1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide

C24H33N3O3 — CID 70286629

IUPAC(1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide
SMILESC[C@H]1CC[C@H]2C(C)(C)CC(N)C[C@]23Oc2c(c(C(N)=O)cc4c2CNC4=O)C[C@]13C
InChIInChI=1S/C24H33N3O3/c1-12-5-6-18-22(2,3)8-13(25)9-24(18)23(12,4)10-16-14(20(26)28)7-15-17(19(16)30-24)11-27-21(15)29/h7,12-13,18H,5-6,8-11,25H2,1-4H3,(H2,26,28)(H,27,29)/t12-,13?,18-,23+,24-/m0/s1
InChIKeyPPCXLMNOLZGBLK-FWTXFTGGSA-N
MW411.55 g/mol
LogP2.90
Rot. Bonds1

About (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide

(1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide (PubChem CID 70286629) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide.

Molecular Properties

Compound Name(1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide
PubChem CID70286629
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide
SMILESC[C@H]1CC[C@H]2C(C)(C)CC(N)C[C@]23Oc2c(c(C(N)=O)cc4c2CNC4=O)C[C@]13C
InChIInChI=1S/C24H33N3O3/c1-12-5-6-18-22(2,3)8-13(25)9-24(18)23(12,4)10-16-14(20(26)28)7-15-17(19(16)30-24)11-27-21(15)29/h7,12-13,18H,5-6,8-11,25H2,1-4H3,(H2,26,28)(H,27,29)/t12-,13?,18-,23+,24-/m0/s1
InChIKeyPPCXLMNOLZGBLK-FWTXFTGGSA-N
XLogP2.90
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide?
The IUPAC name of (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide (CID 70286629) is (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide.
What is the SMILES notation for (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide?
The canonical SMILES for (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide is C[C@H]1CC[C@H]2C(C)(C)CC(N)C[C@]23Oc2c(c(C(N)=O)cc4c2CNC4=O)C[C@]13C.
What is the InChIKey of (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide?
The InChIKey is PPCXLMNOLZGBLK-FWTXFTGGSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-12-5-6-18-22(2,3)8-13(25)9-24(18)23(12,4)10-16-14(20(26)28)7-15-17(19(16)30-24)11-27-21(15)29/h7,12-13,18H,5-6,8-11,25H2,1-4H3,(H2,26,28)(H,27,29)/t12-,13?,18-,23+,24-/m0/s1.
What are the key properties of (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide?
(1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 2.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S)-20-amino-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-10-carboxamide is sourced from PubChem (CID 70286629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).