(1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one

C24H30N4O3 — CID 92555791

IUPAC(1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
SMILESCOc1ccc(CN2[C@@H]3CC[C@H]2Cc2nc4cc(C)[nH]n4c(=O)c2C3)cc1OC(C)C
InChIInChI=1S/C24H30N4O3/c1-14(2)31-22-10-16(5-8-21(22)30-4)13-27-17-6-7-18(27)12-20-19(11-17)24(29)28-23(25-20)9-15(3)26-28/h5,8-10,14,17-18,26H,6-7,11-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyGFMJEJZJEXWSGA-MSOLQXFVSA-N
MW422.53 g/mol
LogP3.26
Rot. Bonds5

About (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one

(1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one (PubChem CID 92555791) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one.

Molecular Properties

Compound Name(1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
PubChem CID92555791
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
SMILESCOc1ccc(CN2[C@@H]3CC[C@H]2Cc2nc4cc(C)[nH]n4c(=O)c2C3)cc1OC(C)C
InChIInChI=1S/C24H30N4O3/c1-14(2)31-22-10-16(5-8-21(22)30-4)13-27-17-6-7-18(27)12-20-19(11-17)24(29)28-23(25-20)9-15(3)26-28/h5,8-10,14,17-18,26H,6-7,11-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyGFMJEJZJEXWSGA-MSOLQXFVSA-N
XLogP3.26
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
The IUPAC name of (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one (CID 92555791) is (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one.
What is the SMILES notation for (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
The canonical SMILES for (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one is COc1ccc(CN2[C@@H]3CC[C@H]2Cc2nc4cc(C)[nH]n4c(=O)c2C3)cc1OC(C)C.
What is the InChIKey of (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
The InChIKey is GFMJEJZJEXWSGA-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-14(2)31-22-10-16(5-8-21(22)30-4)13-27-17-6-7-18(27)12-20-19(11-17)24(29)28-23(25-20)9-15(3)26-28/h5,8-10,14,17-18,26H,6-7,11-13H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one?
(1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one has a molecular weight of 422.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-16-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one is sourced from PubChem (CID 92555791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).