(4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C14H23N5 — CID 94083773

IUPAC(4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC1CC[C@H]2[C@H](C1)CCCN2Cc1nnnn1C1CC1
InChIInChI=1S/C14H23N5/c1-2-6-13-11(4-1)5-3-9-18(13)10-14-15-16-17-19(14)12-7-8-12/h11-13H,1-10H2/t11-,13+/m1/s1
InChIKeyRACPYTXGJZMQDU-YPMHNXCESA-N
MW261.37 g/mol
LogP2.16
Rot. Bonds3

About (4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 94083773) has the molecular formula C14H23N5 and a molecular weight of 261.37 g/mol. Its IUPAC name is (4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID94083773
Molecular FormulaC14H23N5
Molecular Weight261.37 g/mol
Exact Mass261.20
IUPAC Name(4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC1CC[C@H]2[C@H](C1)CCCN2Cc1nnnn1C1CC1
InChIInChI=1S/C14H23N5/c1-2-6-13-11(4-1)5-3-9-18(13)10-14-15-16-17-19(14)12-7-8-12/h11-13H,1-10H2/t11-,13+/m1/s1
InChIKeyRACPYTXGJZMQDU-YPMHNXCESA-N
XLogP2.16
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 94083773) is (4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is C1CC[C@H]2[C@H](C1)CCCN2Cc1nnnn1C1CC1.
What is the InChIKey of (4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is RACPYTXGJZMQDU-YPMHNXCESA-N. The full InChI is InChI=1S/C14H23N5/c1-2-6-13-11(4-1)5-3-9-18(13)10-14-15-16-17-19(14)12-7-8-12/h11-13H,1-10H2/t11-,13+/m1/s1.
What are the key properties of (4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 261.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 94083773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).