N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine

C24H31N3 — CID 3044275

IUPACN,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
SMILESCCN(CC)C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C24H31N3/c1-4-26(5-2)24-20-11-7-6-10-19(20)18-23(21-12-8-9-13-22(21)24)27-16-14-25(3)15-17-27/h6-13,18,24H,4-5,14-17H2,1-3H3
InChIKeyDAPPREGZHUATMO-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.18
Rot. Bonds4

About N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine

N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine (PubChem CID 3044275) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine.

Molecular Properties

Compound NameN,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
PubChem CID3044275
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC NameN,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
SMILESCCN(CC)C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C24H31N3/c1-4-26(5-2)24-20-11-7-6-10-19(20)18-23(21-12-8-9-13-22(21)24)27-16-14-25(3)15-17-27/h6-13,18,24H,4-5,14-17H2,1-3H3
InChIKeyDAPPREGZHUATMO-UHFFFAOYSA-N
XLogP4.18
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
The IUPAC name of N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine (CID 3044275) is N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine.
What is the SMILES notation for N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
The canonical SMILES for N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine is CCN(CC)C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21.
What is the InChIKey of N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
The InChIKey is DAPPREGZHUATMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3/c1-4-26(5-2)24-20-11-7-6-10-19(20)18-23(21-12-8-9-13-22(21)24)27-16-14-25(3)15-17-27/h6-13,18,24H,4-5,14-17H2,1-3H3.
What are the key properties of N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine has a molecular weight of 361.53 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-9-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine is sourced from PubChem (CID 3044275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).