(5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid

C31H35N7O3S — CID 89485624

IUPAC(5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(N3CCN(CCN)CC3)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C31H35N7O3S/c1-20-15-25(26-19-34-30(42-26)31(41)7-2-3-21-17-22(29(39)40)4-5-24(21)31)35-28(16-20)36-27-18-23(6-9-33-27)38-13-11-37(10-8-32)12-14-38/h4-6,9,15-19,41H,2-3,7-8,10-14,32H2,1H3,(H,39,40)(H,33,35,36)/t31-/m0/s1
InChIKeyBMVADLQFFGSIDJ-HKBQPEDESA-N
MW585.73 g/mol
LogP4.00
Rot. Bonds8

About (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid

(5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 89485624) has the molecular formula C31H35N7O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID89485624
Molecular FormulaC31H35N7O3S
Molecular Weight585.73 g/mol
Exact Mass585.25
IUPAC Name(5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(N3CCN(CCN)CC3)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C31H35N7O3S/c1-20-15-25(26-19-34-30(42-26)31(41)7-2-3-21-17-22(29(39)40)4-5-24(21)31)35-28(16-20)36-27-18-23(6-9-33-27)38-13-11-37(10-8-32)12-14-38/h4-6,9,15-19,41H,2-3,7-8,10-14,32H2,1H3,(H,39,40)(H,33,35,36)/t31-/m0/s1
InChIKeyBMVADLQFFGSIDJ-HKBQPEDESA-N
XLogP4.00
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 89485624) is (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(N3CCN(CCN)CC3)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.
What is the InChIKey of (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is BMVADLQFFGSIDJ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35N7O3S/c1-20-15-25(26-19-34-30(42-26)31(41)7-2-3-21-17-22(29(39)40)4-5-24(21)31)35-28(16-20)36-27-18-23(6-9-33-27)38-13-11-37(10-8-32)12-14-38/h4-6,9,15-19,41H,2-3,7-8,10-14,32H2,1H3,(H,39,40)(H,33,35,36)/t31-/m0/s1.
What are the key properties of (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
(5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 585.73 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 89485624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).