3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one

C23H22ClN9O2 — CID 169254079

IUPAC3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one
SMILESCc1cc(C(CO)Nc2ccc(Cl)nc2-c2nnn(C)n2)c2c(c1)c(=O)n1c3c2cnn3CCC1
InChIInChI=1S/C23H22ClN9O2/c1-12-8-13(19-14(9-12)23(35)32-6-3-7-33-22(32)15(19)10-25-33)17(11-34)26-16-4-5-18(24)27-20(16)21-28-30-31(2)29-21/h4-5,8-10,17,26,34H,3,6-7,11H2,1-2H3
InChIKeyWHOPWKGXRPEUIN-UHFFFAOYSA-N
MW491.94 g/mol
LogP2.45
Rot. Bonds5

About 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one

3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one (PubChem CID 169254079) has the molecular formula C23H22ClN9O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one.

Molecular Properties

Compound Name3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one
PubChem CID169254079
Molecular FormulaC23H22ClN9O2
Molecular Weight491.94 g/mol
Exact Mass491.16
IUPAC Name3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one
SMILESCc1cc(C(CO)Nc2ccc(Cl)nc2-c2nnn(C)n2)c2c(c1)c(=O)n1c3c2cnn3CCC1
InChIInChI=1S/C23H22ClN9O2/c1-12-8-13(19-14(9-12)23(35)32-6-3-7-33-22(32)15(19)10-25-33)17(11-34)26-16-4-5-18(24)27-20(16)21-28-30-31(2)29-21/h4-5,8-10,17,26,34H,3,6-7,11H2,1-2H3
InChIKeyWHOPWKGXRPEUIN-UHFFFAOYSA-N
XLogP2.45
TPSA128.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one?
The IUPAC name of 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one (CID 169254079) is 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one.
What is the SMILES notation for 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one?
The canonical SMILES for 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one is Cc1cc(C(CO)Nc2ccc(Cl)nc2-c2nnn(C)n2)c2c(c1)c(=O)n1c3c2cnn3CCC1.
What is the InChIKey of 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one?
The InChIKey is WHOPWKGXRPEUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN9O2/c1-12-8-13(19-14(9-12)23(35)32-6-3-7-33-22(32)15(19)10-25-33)17(11-34)26-16-4-5-18(24)27-20(16)21-28-30-31(2)29-21/h4-5,8-10,17,26,34H,3,6-7,11H2,1-2H3.
What are the key properties of 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one?
3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one has a molecular weight of 491.94 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]-2-hydroxyethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one is sourced from PubChem (CID 169254079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).