13-[(4-methoxyphenyl)methyl]-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

C28H21N3O2 — CID 10993717

IUPAC13-[(4-methoxyphenyl)methyl]-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
SMILESCOc1ccc(CN2Cc3c(c4c5ccccc5[nH]c4c4[nH]c5ccccc5c34)C2=O)cc1
InChIInChI=1S/C28H21N3O2/c1-33-17-12-10-16(11-13-17)14-31-15-20-23-18-6-2-4-8-21(18)29-26(23)27-24(25(20)28(31)32)19-7-3-5-9-22(19)30-27/h2-13,29-30H,14-15H2,1H3
InChIKeyPECRTFSQZJYTPQ-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.12
Rot. Bonds3

About 13-[(4-methoxyphenyl)methyl]-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

13-[(4-methoxyphenyl)methyl]-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 10993717) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 13-[(4-methoxyphenyl)methyl]-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 Name13-[(4-methoxyphenyl)methyl]-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 CID10993717
Molecular FormulaC28H21N3O2
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC Name13-[(4-methoxyphenyl)methyl]-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
SMILESCOc1ccc(CN2Cc3c(c4c5ccccc5[nH]c4c4[nH]c5ccccc5c34)C2=O)cc1
InChIInChI=1S/C28H21N3O2/c1-33-17-12-10-16(11-13-17)14-31-15-20-23-18-6-2-4-8-21(18)29-26(23)27-24(25(20)28(31)32)19-7-3-5-9-22(19)30-27/h2-13,29-30H,14-15H2,1H3
InChIKeyPECRTFSQZJYTPQ-UHFFFAOYSA-N
XLogP6.12
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 13-[(4-methoxyphenyl)methyl]-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 13-[(4-methoxyphenyl)methyl]-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 13-[(4-methoxyphenyl)methyl]-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 10993717) is 13-[(4-methoxyphenyl)methyl]-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 13-[(4-methoxyphenyl)methyl]-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 13-[(4-methoxyphenyl)methyl]-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 COc1ccc(CN2Cc3c(c4c5ccccc5[nH]c4c4[nH]c5ccccc5c34)C2=O)cc1.
What is the InChIKey of 13-[(4-methoxyphenyl)methyl]-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 PECRTFSQZJYTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O2/c1-33-17-12-10-16(11-13-17)14-31-15-20-23-18-6-2-4-8-21(18)29-26(23)27-24(25(20)28(31)32)19-7-3-5-9-22(19)30-27/h2-13,29-30H,14-15H2,1H3.
What are the key properties of 13-[(4-methoxyphenyl)methyl]-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?
13-[(4-methoxyphenyl)methyl]-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 431.50 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4-methoxyphenyl)methyl]-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 10993717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).