(2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine

C21H28N4 — CID 70341667

IUPAC(2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
SMILESCCCN(CCC)[C@H]1Cc2c(-c3cnccn3)ccc3c2[C@@H](CN3)C1
InChIInChI=1S/C21H28N4/c1-3-9-25(10-4-2)16-11-15-13-24-19-6-5-17(18(12-16)21(15)19)20-14-22-7-8-23-20/h5-8,14-16,24H,3-4,9-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyLFJBHCJNINMDQL-HZPDHXFCSA-N
MW336.48 g/mol
LogP4.09
Rot. Bonds6

About (2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine

(2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine (PubChem CID 70341667) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine.

Molecular Properties

Compound Name(2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
PubChem CID70341667
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name(2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
SMILESCCCN(CCC)[C@H]1Cc2c(-c3cnccn3)ccc3c2[C@@H](CN3)C1
InChIInChI=1S/C21H28N4/c1-3-9-25(10-4-2)16-11-15-13-24-19-6-5-17(18(12-16)21(15)19)20-14-22-7-8-23-20/h5-8,14-16,24H,3-4,9-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyLFJBHCJNINMDQL-HZPDHXFCSA-N
XLogP4.09
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,3-oxazol-2-yl)-N,N-dipropyl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
CID 19069120
1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone
CID 18652839
1-[4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]-2-methylpropan-1-one
CID 19096260
4-(dipropylamino)-N,N-dimethyl-1,2,2a,3,4,5-hexahydrobenzo[cd]indole-6-carboxamide
CID 19370393
N-propyl-N-(2-pyridin-3-ylethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63262796
10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile
CID 15228139
N-propyl-N-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 61232893
N,N-dipropyl-8-(1,3,5-triazin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 23373523
N-propyl-2-pyrazin-2-yl-N-pyrrolidin-3-yl-1,3-thiazole-4-carboxamide
CID 119530984
4-methyl-N,N-dipropyl-5,6,7,8-tetrahydroquinolin-7-amine
CID 14835953
2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)pyrazine;hydrochloride
CID 68759356
2-pyrazin-2-yl-5-(trifluoromethyl)aniline
CID 114043499

Frequently Asked Questions

What is the IUPAC name of (2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine?
The IUPAC name of (2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine (CID 70341667) is (2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine.
What is the SMILES notation for (2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine?
The canonical SMILES for (2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine is CCCN(CCC)[C@H]1Cc2c(-c3cnccn3)ccc3c2[C@@H](CN3)C1.
What is the InChIKey of (2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine?
The InChIKey is LFJBHCJNINMDQL-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H28N4/c1-3-9-25(10-4-2)16-11-15-13-24-19-6-5-17(18(12-16)21(15)19)20-14-22-7-8-23-20/h5-8,14-16,24H,3-4,9-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine?
(2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine has a molecular weight of 336.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine is sourced from PubChem (CID 70341667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).