tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate

C37H48N4O3 — CID 140960037

IUPACtert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate
SMILESCCCN(CCN1CCN(c2cccc3c2c2ccccc2n3C(=O)OC(C)(C)C)CC1)C1CCc2c(cccc2OC)C1
InChIInChI=1S/C37H48N4O3/c1-6-19-39(28-17-18-29-27(26-28)11-9-16-34(29)43-5)23-20-38-21-24-40(25-22-38)32-14-10-15-33-35(32)30-12-7-8-13-31(30)41(33)36(42)44-37(2,3)4/h7-16,28H,6,17-26H2,1-5H3
InChIKeySRBAYFJNCGANHC-UHFFFAOYSA-N
MW596.82 g/mol
LogP6.98
Rot. Bonds8

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

tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate (PubChem CID 140960037) has the molecular formula C37H48N4O3 and a molecular weight of 596.82 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate
PubChem CID140960037
Molecular FormulaC37H48N4O3
Molecular Weight596.82 g/mol
Exact Mass596.37
IUPAC Nametert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate
SMILESCCCN(CCN1CCN(c2cccc3c2c2ccccc2n3C(=O)OC(C)(C)C)CC1)C1CCc2c(cccc2OC)C1
InChIInChI=1S/C37H48N4O3/c1-6-19-39(28-17-18-29-27(26-28)11-9-16-34(29)43-5)23-20-38-21-24-40(25-22-38)32-14-10-15-33-35(32)30-12-7-8-13-31(30)41(33)36(42)44-37(2,3)4/h7-16,28H,6,17-26H2,1-5H3
InChIKeySRBAYFJNCGANHC-UHFFFAOYSA-N
XLogP6.98
TPSA50.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylic acid
CID 137460105
tert-butyl 4-[4-(2-oxoethyl)piperazin-1-yl]carbazole-9-carboxylate
CID 140960025
6-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906072
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
N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propyl-2-(4-quinolin-4-ylpiperazin-1-yl)acetamide
CID 46180022
(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
(2R)-N-benzyl-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10063953
(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
4-[4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]quinolin-8-ol
CID 45140375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate (CID 140960037) is tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate is CCCN(CCN1CCN(c2cccc3c2c2ccccc2n3C(=O)OC(C)(C)C)CC1)C1CCc2c(cccc2OC)C1.
What is the InChIKey of tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate?
The InChIKey is SRBAYFJNCGANHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O3/c1-6-19-39(28-17-18-29-27(26-28)11-9-16-34(29)43-5)23-20-38-21-24-40(25-22-38)32-14-10-15-33-35(32)30-12-7-8-13-31(30)41(33)36(42)44-37(2,3)4/h7-16,28H,6,17-26H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate?
tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate has a molecular weight of 596.82 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]carbazole-9-carboxylate is sourced from PubChem (CID 140960037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).