4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid

C27H37N5O5S — CID 87998576

IUPAC4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid
SMILESCOc1ccc(C2=NN(C3CCN(C(=S)NCCCCNC(=O)O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C27H37N5O5S/c1-36-22-10-9-18(17-23(22)37-2)24-20-7-3-4-8-21(20)25(33)32(30-24)19-11-15-31(16-12-19)26(38)28-13-5-6-14-29-27(34)35/h3-4,9-10,17,19-21,29H,5-8,11-16H2,1-2H3,(H,28,38)(H,34,35)/t20-,21+/m0/s1
InChIKeyIBUDGEDMZBSQBS-LEWJYISDSA-N
MW543.69 g/mol
LogP3.22
Rot. Bonds9

About 4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid

4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid (PubChem CID 87998576) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is 4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid.

Molecular Properties

Compound Name4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid
PubChem CID87998576
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC Name4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid
SMILESCOc1ccc(C2=NN(C3CCN(C(=S)NCCCCNC(=O)O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C27H37N5O5S/c1-36-22-10-9-18(17-23(22)37-2)24-20-7-3-4-8-21(20)25(33)32(30-24)19-11-15-31(16-12-19)26(38)28-13-5-6-14-29-27(34)35/h3-4,9-10,17,19-21,29H,5-8,11-16H2,1-2H3,(H,28,38)(H,34,35)/t20-,21+/m0/s1
InChIKeyIBUDGEDMZBSQBS-LEWJYISDSA-N
XLogP3.22
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid?
The IUPAC name of 4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid (CID 87998576) is 4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid.
What is the SMILES notation for 4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid?
The canonical SMILES for 4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid is COc1ccc(C2=NN(C3CCN(C(=S)NCCCCNC(=O)O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of 4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid?
The InChIKey is IBUDGEDMZBSQBS-LEWJYISDSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-36-22-10-9-18(17-23(22)37-2)24-20-7-3-4-8-21(20)25(33)32(30-24)19-11-15-31(16-12-19)26(38)28-13-5-6-14-29-27(34)35/h3-4,9-10,17,19-21,29H,5-8,11-16H2,1-2H3,(H,28,38)(H,34,35)/t20-,21+/m0/s1.
What are the key properties of 4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid?
4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid has a molecular weight of 543.69 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid is sourced from PubChem (CID 87998576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).