1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride

C27H38ClN9O — CID 164854655

IUPAC1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride
SMILESCCOc1cc(-c2ccc(N3CCC(N)(CN4CCN(CC)CC4)CC3)nc2)c2c3cn[nH]c3nn2c1.Cl
InChIInChI=1S/C27H37N9O.ClH/c1-3-33-11-13-34(14-12-33)19-27(28)7-9-35(10-8-27)24-6-5-20(16-29-24)22-15-21(37-4-2)18-36-25(22)23-17-30-31-26(23)32-36;/h5-6,15-18H,3-4,7-14,19,28H2,1-2H3,(H,31,32);1H
InChIKeyWWGLERRRHWOIJN-UHFFFAOYSA-N
MW540.12 g/mol
LogP3.03
Rot. Bonds7

About 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride

1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride (PubChem CID 164854655) has the molecular formula C27H38ClN9O and a molecular weight of 540.12 g/mol. Its IUPAC name is 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride
PubChem CID164854655
Molecular FormulaC27H38ClN9O
Molecular Weight540.12 g/mol
Exact Mass539.29
IUPAC Name1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride
SMILESCCOc1cc(-c2ccc(N3CCC(N)(CN4CCN(CC)CC4)CC3)nc2)c2c3cn[nH]c3nn2c1.Cl
InChIInChI=1S/C27H37N9O.ClH/c1-3-33-11-13-34(14-12-33)19-27(28)7-9-35(10-8-27)24-6-5-20(16-29-24)22-15-21(37-4-2)18-36-25(22)23-17-30-31-26(23)32-36;/h5-6,15-18H,3-4,7-14,19,28H2,1-2H3,(H,31,32);1H
InChIKeyWWGLERRRHWOIJN-UHFFFAOYSA-N
XLogP3.03
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.12
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride (CID 164854655) is 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride is CCOc1cc(-c2ccc(N3CCC(N)(CN4CCN(CC)CC4)CC3)nc2)c2c3cn[nH]c3nn2c1.Cl.
What is the InChIKey of 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride?
The InChIKey is WWGLERRRHWOIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O.ClH/c1-3-33-11-13-34(14-12-33)19-27(28)7-9-35(10-8-27)24-6-5-20(16-29-24)22-15-21(37-4-2)18-36-25(22)23-17-30-31-26(23)32-36;/h5-6,15-18H,3-4,7-14,19,28H2,1-2H3,(H,31,32);1H.
What are the key properties of 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride?
1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride has a molecular weight of 540.12 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 164854655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).