(3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol

C21H22BrN5O — CID 162362160

IUPAC(3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol
SMILESOC(Nc1cccc(Br)c1)N1CC=C(c2ncnc3[nH]c4c(c23)CCC4)CC1
InChIInChI=1S/C21H22BrN5O/c22-14-3-1-4-15(11-14)25-21(28)27-9-7-13(8-10-27)19-18-16-5-2-6-17(16)26-20(18)24-12-23-19/h1,3-4,7,11-12,21,25,28H,2,5-6,8-10H2,(H,23,24,26)
InChIKeyWTXVEKHJIQINEC-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.69
Rot. Bonds4

About (3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol

(3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol (PubChem CID 162362160) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is (3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol.

Molecular Properties

Compound Name(3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol
PubChem CID162362160
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name(3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol
SMILESOC(Nc1cccc(Br)c1)N1CC=C(c2ncnc3[nH]c4c(c23)CCC4)CC1
InChIInChI=1S/C21H22BrN5O/c22-14-3-1-4-15(11-14)25-21(28)27-9-7-13(8-10-27)19-18-16-5-2-6-17(16)26-20(18)24-12-23-19/h1,3-4,7,11-12,21,25,28H,2,5-6,8-10H2,(H,23,24,26)
InChIKeyWTXVEKHJIQINEC-UHFFFAOYSA-N
XLogP3.69
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol?
The IUPAC name of (3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol (CID 162362160) is (3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol.
What is the SMILES notation for (3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol?
The canonical SMILES for (3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol is OC(Nc1cccc(Br)c1)N1CC=C(c2ncnc3[nH]c4c(c23)CCC4)CC1.
What is the InChIKey of (3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol?
The InChIKey is WTXVEKHJIQINEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O/c22-14-3-1-4-15(11-14)25-21(28)27-9-7-13(8-10-27)19-18-16-5-2-6-17(16)26-20(18)24-12-23-19/h1,3-4,7,11-12,21,25,28H,2,5-6,8-10H2,(H,23,24,26).
What are the key properties of (3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol?
(3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol has a molecular weight of 440.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol is sourced from PubChem (CID 162362160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).