11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C19H19BrN4O2S — CID 146240641

IUPAC11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCn1c(OCCCOCc2ccccc2)nc2c(N)nc3cc(Br)sc3c21
InChIInChI=1S/C19H19BrN4O2S/c1-24-16-15(18(21)22-13-10-14(20)27-17(13)16)23-19(24)26-9-5-8-25-11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,21,22)
InChIKeyIHFQIEBAILQHQN-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.51
Rot. Bonds7

About 11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 146240641) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is 11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID146240641
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC Name11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCn1c(OCCCOCc2ccccc2)nc2c(N)nc3cc(Br)sc3c21
InChIInChI=1S/C19H19BrN4O2S/c1-24-16-15(18(21)22-13-10-14(20)27-17(13)16)23-19(24)26-9-5-8-25-11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,21,22)
InChIKeyIHFQIEBAILQHQN-UHFFFAOYSA-N
XLogP4.51
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 146240641) is 11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is Cn1c(OCCCOCc2ccccc2)nc2c(N)nc3cc(Br)sc3c21.
What is the InChIKey of 11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is IHFQIEBAILQHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-24-16-15(18(21)22-13-10-14(20)27-17(13)16)23-19(24)26-9-5-8-25-11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,21,22).
What are the key properties of 11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 447.36 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-3-methyl-4-(3-phenylmethoxypropoxy)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 146240641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).