19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C28H26N6O — CID 46836852

IUPAC19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCC(C)n1c2ccc(Nc3ccncc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C28H26N6O/c1-15(2)34-23-7-4-17(31-16-8-10-29-11-9-16)12-19(23)25-20-13-30-28(35)26(20)24-18(27(25)34)5-6-22-21(24)14-33(3)32-22/h4,7-12,14-15H,5-6,13H2,1-3H3,(H,29,31)(H,30,35)
InChIKeyCZEMFIDTCSFUMQ-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.26
Rot. Bonds3

About 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 46836852) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID46836852
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCC(C)n1c2ccc(Nc3ccncc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C28H26N6O/c1-15(2)34-23-7-4-17(31-16-8-10-29-11-9-16)12-19(23)25-20-13-30-28(35)26(20)24-18(27(25)34)5-6-22-21(24)14-33(3)32-22/h4,7-12,14-15H,5-6,13H2,1-3H3,(H,29,31)(H,30,35)
InChIKeyCZEMFIDTCSFUMQ-UHFFFAOYSA-N
XLogP5.26
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 46836852) is 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CC(C)n1c2ccc(Nc3ccncc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is CZEMFIDTCSFUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-15(2)34-23-7-4-17(31-16-8-10-29-11-9-16)12-19(23)25-20-13-30-28(35)26(20)24-18(27(25)34)5-6-22-21(24)14-33(3)32-22/h4,7-12,14-15H,5-6,13H2,1-3H3,(H,29,31)(H,30,35).
What are the key properties of 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 462.56 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-3-propan-2-yl-7-(pyridin-4-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 46836852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).