3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

C33H28N4O3 — CID 155736991

IUPAC3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILESCOC1C(N(C)c2ccccc2)CC2OC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C33H28N4O3/c1-35(18-10-4-3-5-11-18)24-16-25-36-22-14-8-7-13-20(22)27-28-21(17-34-32(28)38)26-19-12-6-9-15-23(19)37(29(26)30(27)36)33(40-25)31(24)39-2/h3-15,24-25,31,33H,16-17H2,1-2H3,(H,34,38)
InChIKeyIWAPKWVNYPKMAH-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.10
Rot. Bonds3

About 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (PubChem CID 155736991) has the molecular formula C33H28N4O3 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.

Molecular Properties

Compound Name3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
PubChem CID155736991
Molecular FormulaC33H28N4O3
Molecular Weight528.61 g/mol
Exact Mass528.22
IUPAC Name3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILESCOC1C(N(C)c2ccccc2)CC2OC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C33H28N4O3/c1-35(18-10-4-3-5-11-18)24-16-25-36-22-14-8-7-13-20(22)27-28-21(17-34-32(28)38)26-19-12-6-9-15-23(19)37(29(26)30(27)36)33(40-25)31(24)39-2/h3-15,24-25,31,33H,16-17H2,1-2H3,(H,34,38)
InChIKeyIWAPKWVNYPKMAH-UHFFFAOYSA-N
XLogP6.10
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The IUPAC name of 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (CID 155736991) is 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.
What is the SMILES notation for 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The canonical SMILES for 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is COC1C(N(C)c2ccccc2)CC2OC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.
What is the InChIKey of 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The InChIKey is IWAPKWVNYPKMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O3/c1-35(18-10-4-3-5-11-18)24-16-25-36-22-14-8-7-13-20(22)27-28-21(17-34-32(28)38)26-19-12-6-9-15-23(19)37(29(26)30(27)36)33(40-25)31(24)39-2/h3-15,24-25,31,33H,16-17H2,1-2H3,(H,34,38).
What are the key properties of 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one has a molecular weight of 528.61 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is sourced from PubChem (CID 155736991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).