3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid

C33H40N4O3 — CID 137460105

IUPAC3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid
SMILESCCCN(CCN1CCN(c2ccc3c(c2)c2ccccc2n3C(=O)O)CC1)C1CCc2c(cccc2OC)C1
InChIInChI=1S/C33H40N4O3/c1-3-15-35(25-11-13-27-24(22-25)7-6-10-32(27)40-2)19-16-34-17-20-36(21-18-34)26-12-14-31-29(23-26)28-8-4-5-9-30(28)37(31)33(38)39/h4-10,12,14,23,25H,3,11,13,15-22H2,1-2H3,(H,38,39)
InChIKeyHOBSLOYVJMYVCU-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.72
Rot. Bonds8

About 3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid

3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid (PubChem CID 137460105) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid
PubChem CID137460105
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid
SMILESCCCN(CCN1CCN(c2ccc3c(c2)c2ccccc2n3C(=O)O)CC1)C1CCc2c(cccc2OC)C1
InChIInChI=1S/C33H40N4O3/c1-3-15-35(25-11-13-27-24(22-25)7-6-10-32(27)40-2)19-16-34-17-20-36(21-18-34)26-12-14-31-29(23-26)28-8-4-5-9-30(28)37(31)33(38)39/h4-10,12,14,23,25H,3,11,13,15-22H2,1-2H3,(H,38,39)
InChIKeyHOBSLOYVJMYVCU-UHFFFAOYSA-N
XLogP5.72
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate
CID 140960037
6-[2-[4-(9H-carbazol-3-yl)piperazin-1-yl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 137460087
(6S)-6-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24754542
6-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24742011
5-methoxy-N-pentyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;oxalic acid
CID 90668689
5-methoxy-N-(2-phenylethyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 12581206
(2R)-N-benzyl-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10063953
6-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906072
(2S)-5-(2-methoxyphenyl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 11187960
N-(cyclopropylmethyl)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 19761690
N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propyl-2-(4-quinolin-4-ylpiperazin-1-yl)acetamide
CID 46180022
(7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride
CID 24755407

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid?
The IUPAC name of 3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid (CID 137460105) is 3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid.
What is the SMILES notation for 3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid?
The canonical SMILES for 3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid is CCCN(CCN1CCN(c2ccc3c(c2)c2ccccc2n3C(=O)O)CC1)C1CCc2c(cccc2OC)C1.
What is the InChIKey of 3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid?
The InChIKey is HOBSLOYVJMYVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-3-15-35(25-11-13-27-24(22-25)7-6-10-32(27)40-2)19-16-34-17-20-36(21-18-34)26-12-14-31-29(23-26)28-8-4-5-9-30(28)37(31)33(38)39/h4-10,12,14,23,25H,3,11,13,15-22H2,1-2H3,(H,38,39).
What are the key properties of 3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid?
3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid has a molecular weight of 540.71 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid is sourced from PubChem (CID 137460105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).