tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate

C21H25ClN4O4 — CID 137203777

IUPACtert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2c3ccc(Cl)cc3c3nc[nH]c(=O)c32)[C@H](O)C1
InChIInChI=1S/C21H25ClN4O4/c1-21(2,3)30-20(29)25-8-4-5-15(16(27)10-25)26-14-7-6-12(22)9-13(14)17-18(26)19(28)24-11-23-17/h6-7,9,11,15-16,27H,4-5,8,10H2,1-3H3,(H,23,24,28)/t15-,16-/m1/s1
InChIKeyPNYZHERAAVQBKU-HZPDHXFCSA-N
MW432.91 g/mol
LogP3.46
Rot. Bonds1

About tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate

tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate (PubChem CID 137203777) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate
PubChem CID137203777
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Nametert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2c3ccc(Cl)cc3c3nc[nH]c(=O)c32)[C@H](O)C1
InChIInChI=1S/C21H25ClN4O4/c1-21(2,3)30-20(29)25-8-4-5-15(16(27)10-25)26-14-7-6-12(22)9-13(14)17-18(26)19(28)24-11-23-17/h6-7,9,11,15-16,27H,4-5,8,10H2,1-3H3,(H,23,24,28)/t15-,16-/m1/s1
InChIKeyPNYZHERAAVQBKU-HZPDHXFCSA-N
XLogP3.46
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
CID 129133337
tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 118595162
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 123386531
tert-butyl (3R)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 134308726
tert-butyl 4-(3-chloro-6-hydroxycarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 144664138
tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 137447201
tert-butyl (3S,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate
CID 135315579
tert-butyl 3-(6-chloro-2,3-dihydro-1H-indol-2-yl)piperidine-1-carboxylate
CID 70223224
tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane
CID 145273604
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate (CID 137203777) is tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2c3ccc(Cl)cc3c3nc[nH]c(=O)c32)[C@H](O)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate?
The InChIKey is PNYZHERAAVQBKU-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-21(2,3)30-20(29)25-8-4-5-15(16(27)10-25)26-14-7-6-12(22)9-13(14)17-18(26)19(28)24-11-23-17/h6-7,9,11,15-16,27H,4-5,8,10H2,1-3H3,(H,23,24,28)/t15-,16-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate?
tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate has a molecular weight of 432.91 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 137203777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).