(5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane

C32H40N4 — CID 98534446

IUPAC(5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane
SMILESC[C@H]1C[C@@H](c2ccc3ccccc3c2)NCCN[C@@H](c2ccc3ccccc3c2)C[C@H](C)NCCN1
InChIInChI=1S/C32H40N4/c1-23-19-31(29-13-11-25-7-3-5-9-27(25)21-29)35-17-18-36-32(20-24(2)34-16-15-33-23)30-14-12-26-8-4-6-10-28(26)22-30/h3-14,21-24,31-36H,15-20H2,1-2H3/t23-,24-,31-,32+/m0/s1
InChIKeyRJXXRYZDGHULIV-NHQBZNGBSA-N
MW480.70 g/mol
LogP5.70
Rot. Bonds2

About (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane

(5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane (PubChem CID 98534446) has the molecular formula C32H40N4 and a molecular weight of 480.70 g/mol. Its IUPAC name is (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name(5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane
PubChem CID98534446
Molecular FormulaC32H40N4
Molecular Weight480.70 g/mol
Exact Mass480.33
IUPAC Name(5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane
SMILESC[C@H]1C[C@@H](c2ccc3ccccc3c2)NCCN[C@@H](c2ccc3ccccc3c2)C[C@H](C)NCCN1
InChIInChI=1S/C32H40N4/c1-23-19-31(29-13-11-25-7-3-5-9-27(25)21-29)35-17-18-36-32(20-24(2)34-16-15-33-23)30-14-12-26-8-4-6-10-28(26)22-30/h3-14,21-24,31-36H,15-20H2,1-2H3/t23-,24-,31-,32+/m0/s1
InChIKeyRJXXRYZDGHULIV-NHQBZNGBSA-N
XLogP5.70
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane with MolForge

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Related Compounds

(5R,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane
CID 98534445
(2S,3S)-2,3-dinaphthalen-2-ylpiperazine
CID 11175156
3-naphthalen-2-yl-1,4-thiazepane
CID 66217047
2-methyl-5-naphthalen-2-ylthiomorpholine
CID 66244540
5-methyl-2-naphthalen-2-ylmorpholine
CID 43367075
3-naphthalen-2-ylpiperazin-2-one
CID 62349991
2-naphthalen-2-yl-1,3-thiazinane
CID 66218515
3-methyl-5-naphthalen-2-ylpiperidine
CID 115375238
(2S,3R)-2-methyl-3-naphthalen-2-yloxirane
CID 11321352
3-methyl-4-naphthalen-2-ylpiperidine
CID 66277961
3-naphthalen-2-yl-5-(trifluoromethyl)pyrazolidine
CID 78205003
2-ethyl-3-naphthalen-2-ylpyrrolidine
CID 62354972

Frequently Asked Questions

What is the IUPAC name of (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane (CID 98534446) is (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane is C[C@H]1C[C@@H](c2ccc3ccccc3c2)NCCN[C@@H](c2ccc3ccccc3c2)C[C@H](C)NCCN1.
What is the InChIKey of (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is RJXXRYZDGHULIV-NHQBZNGBSA-N. The full InChI is InChI=1S/C32H40N4/c1-23-19-31(29-13-11-25-7-3-5-9-27(25)21-29)35-17-18-36-32(20-24(2)34-16-15-33-23)30-14-12-26-8-4-6-10-28(26)22-30/h3-14,21-24,31-36H,15-20H2,1-2H3/t23-,24-,31-,32+/m0/s1.
What are the key properties of (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane?
(5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 480.70 g/mol, XLogP of 5.70, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,12S,14S)-5,14-dimethyl-7,12-dinaphthalen-2-yl-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 98534446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).