(1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile

C18H15N5 — CID 1219414

IUPAC(1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
SMILESN#CC1=C(N)[C@@](C#N)(c2cccnc2)[C@H](C#N)[C@@H]2CCCC=C12
InChIInChI=1S/C18H15N5/c19-8-15-13-5-1-2-6-14(13)16(9-20)18(11-21,17(15)22)12-4-3-7-23-10-12/h3-5,7,10,14,16H,1-2,6,22H2/t14-,16-,18+/m1/s1
InChIKeyFTMSZMYDZCTLFS-KYJSFNMBSA-N
MW301.35 g/mol
LogP2.46
Rot. Bonds1

About (1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile

(1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile (PubChem CID 1219414) has the molecular formula C18H15N5 and a molecular weight of 301.35 g/mol. Its IUPAC name is (1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name(1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
PubChem CID1219414
Molecular FormulaC18H15N5
Molecular Weight301.35 g/mol
Exact Mass301.13
IUPAC Name(1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
SMILESN#CC1=C(N)[C@@](C#N)(c2cccnc2)[C@H](C#N)[C@@H]2CCCC=C12
InChIInChI=1S/C18H15N5/c19-8-15-13-5-1-2-6-14(13)16(9-20)18(11-21,17(15)22)12-4-3-7-23-10-12/h3-5,7,10,14,16H,1-2,6,22H2/t14-,16-,18+/m1/s1
InChIKeyFTMSZMYDZCTLFS-KYJSFNMBSA-N
XLogP2.46
TPSA110.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
CID 51529293
(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 998007
(4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1244032
(4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51663275
(4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 691806
(8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
CID 1089693
(4S,4aS)-2-amino-4-(4-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 682294
(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92770556
6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3125807
(4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51663119
(8S,8aS)-6-amino-2-ethyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51522717
(8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
CID 5299979

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile?
The IUPAC name of (1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile (CID 1219414) is (1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile.
What is the SMILES notation for (1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile?
The canonical SMILES for (1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile is N#CC1=C(N)[C@@](C#N)(c2cccnc2)[C@H](C#N)[C@@H]2CCCC=C12.
What is the InChIKey of (1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile?
The InChIKey is FTMSZMYDZCTLFS-KYJSFNMBSA-N. The full InChI is InChI=1S/C18H15N5/c19-8-15-13-5-1-2-6-14(13)16(9-20)18(11-21,17(15)22)12-4-3-7-23-10-12/h3-5,7,10,14,16H,1-2,6,22H2/t14-,16-,18+/m1/s1.
What are the key properties of (1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile?
(1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile has a molecular weight of 301.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile is sourced from PubChem (CID 1219414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).