N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine

C22H18N6O — CID 46928936

IUPACN-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
SMILESCOc1cccc(CNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)c1
InChIInChI=1S/C22H18N6O/c1-29-15-5-2-4-14(10-15)11-25-22-26-12-18-16-7-9-23-13-19(16)27-21-17(20(18)28-22)6-3-8-24-21/h2-10,12-13H,11H2,1H3,(H,24,27)(H,25,26,28)
InChIKeySCUDRNGHFDUSDH-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.28
Rot. Bonds4

About N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine

N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine (PubChem CID 46928936) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
PubChem CID46928936
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
SMILESCOc1cccc(CNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)c1
InChIInChI=1S/C22H18N6O/c1-29-15-5-2-4-14(10-15)11-25-22-26-12-18-16-7-9-23-13-19(16)27-21-17(20(18)28-22)6-3-8-24-21/h2-10,12-13H,11H2,1H3,(H,24,27)(H,25,26,28)
InChIKeySCUDRNGHFDUSDH-UHFFFAOYSA-N
XLogP4.28
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine (CID 46928936) is N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine is COc1cccc(CNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The InChIKey is SCUDRNGHFDUSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-29-15-5-2-4-14(10-15)11-25-22-26-12-18-16-7-9-23-13-19(16)27-21-17(20(18)28-22)6-3-8-24-21/h2-10,12-13H,11H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine has a molecular weight of 382.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine is sourced from PubChem (CID 46928936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).