3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

C32H35N3O2 — CID 58883492

IUPAC3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCN1C(=O)c2c(c3c4ccccc4n(C4OCC(C)(C)C4(C)C)c3c3c2c2ccccc2n3C)C1(C)C
InChIInChI=1S/C32H35N3O2/c1-30(2)17-37-29(31(30,3)4)35-21-16-12-10-14-19(21)23-25-24(28(36)34(8)32(25,5)6)22-18-13-9-11-15-20(18)33(7)26(22)27(23)35/h9-16,29H,17H2,1-8H3
InChIKeyQSSBZCVZMDYFTQ-UHFFFAOYSA-N
MW493.65 g/mol
LogP7.34
Rot. Bonds1

About 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (PubChem CID 58883492) has the molecular formula C32H35N3O2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.

Molecular Properties

Compound Name3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
PubChem CID58883492
Molecular FormulaC32H35N3O2
Molecular Weight493.65 g/mol
Exact Mass493.27
IUPAC Name3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCN1C(=O)c2c(c3c4ccccc4n(C4OCC(C)(C)C4(C)C)c3c3c2c2ccccc2n3C)C1(C)C
InChIInChI=1S/C32H35N3O2/c1-30(2)17-37-29(31(30,3)4)35-21-16-12-10-14-19(21)23-25-24(28(36)34(8)32(25,5)6)22-18-13-9-11-15-20(18)33(7)26(22)27(23)35/h9-16,29H,17H2,1-8H3
InChIKeyQSSBZCVZMDYFTQ-UHFFFAOYSA-N
XLogP7.34
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The IUPAC name of 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (CID 58883492) is 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.
What is the SMILES notation for 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The canonical SMILES for 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is CN1C(=O)c2c(c3c4ccccc4n(C4OCC(C)(C)C4(C)C)c3c3c2c2ccccc2n3C)C1(C)C.
What is the InChIKey of 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The InChIKey is QSSBZCVZMDYFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2/c1-30(2)17-37-29(31(30,3)4)35-21-16-12-10-14-19(21)23-25-24(28(36)34(8)32(25,5)6)22-18-13-9-11-15-20(18)33(7)26(22)27(23)35/h9-16,29H,17H2,1-8H3.
What are the key properties of 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one has a molecular weight of 493.65 g/mol, XLogP of 7.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,14,14-tetramethyl-23-(3,3,4,4-tetramethyloxolan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is sourced from PubChem (CID 58883492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).