N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

C21H22ClN7 — CID 11384258

IUPACN-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@H](C)C3)nc2n2cncc12
InChIInChI=1S/C21H22ClN7/c1-13-4-3-5-15(22)19(13)27-20-17-10-23-12-29(17)21-16(25-20)6-7-18(26-21)28-9-8-24-14(2)11-28/h3-7,10,12,14,24H,8-9,11H2,1-2H3,(H,25,27)/t14-/m1/s1
InChIKeyPUNYTBZWCMNSRO-CQSZACIVSA-N
MW407.91 g/mol
LogP3.78
Rot. Bonds3

About N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (PubChem CID 11384258) has the molecular formula C21H22ClN7 and a molecular weight of 407.91 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
PubChem CID11384258
Molecular FormulaC21H22ClN7
Molecular Weight407.91 g/mol
Exact Mass407.16
IUPAC NameN-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@H](C)C3)nc2n2cncc12
InChIInChI=1S/C21H22ClN7/c1-13-4-3-5-15(22)19(13)27-20-17-10-23-12-29(17)21-16(25-20)6-7-18(26-21)28-9-8-24-14(2)11-28/h3-7,10,12,14,24H,8-9,11H2,1-2H3,(H,25,27)/t14-/m1/s1
InChIKeyPUNYTBZWCMNSRO-CQSZACIVSA-N
XLogP3.78
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The IUPAC name of N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (CID 11384258) is N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@H](C)C3)nc2n2cncc12.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The InChIKey is PUNYTBZWCMNSRO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClN7/c1-13-4-3-5-15(22)19(13)27-20-17-10-23-12-29(17)21-16(25-20)6-7-18(26-21)28-9-8-24-14(2)11-28/h3-7,10,12,14,24H,8-9,11H2,1-2H3,(H,25,27)/t14-/m1/s1.
What are the key properties of N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine has a molecular weight of 407.91 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is sourced from PubChem (CID 11384258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).