2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid

C31H31ClN4O3 — CID 170383441

IUPAC2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid
SMILESO=C(O)CC1c2ccc3c(c2)CN(CC3)C(=O)c2ccc(cc2)CCCCCCn2nnc3c(Cl)c1ccc32
InChIInChI=1S/C31H31ClN4O3/c32-29-25-12-13-27-30(29)33-34-36(27)15-4-2-1-3-5-20-6-8-22(9-7-20)31(39)35-16-14-21-10-11-23(17-24(21)19-35)26(25)18-28(37)38/h6-13,17,26H,1-5,14-16,18-19H2,(H,37,38)
InChIKeyYQRMRDAVSFFVMJ-UHFFFAOYSA-N
MW543.07 g/mol
LogP6.01
Rot. Bonds2

About 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid

2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid (PubChem CID 170383441) has the molecular formula C31H31ClN4O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid
PubChem CID170383441
Molecular FormulaC31H31ClN4O3
Molecular Weight543.07 g/mol
Exact Mass542.21
IUPAC Name2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid
SMILESO=C(O)CC1c2ccc3c(c2)CN(CC3)C(=O)c2ccc(cc2)CCCCCCn2nnc3c(Cl)c1ccc32
InChIInChI=1S/C31H31ClN4O3/c32-29-25-12-13-27-30(29)33-34-36(27)15-4-2-1-3-5-20-6-8-22(9-7-20)31(39)35-16-14-21-10-11-23(17-24(21)19-35)26(25)18-28(37)38/h6-13,17,26H,1-5,14-16,18-19H2,(H,37,38)
InChIKeyYQRMRDAVSFFVMJ-UHFFFAOYSA-N
XLogP6.01
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid?
The IUPAC name of 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid (CID 170383441) is 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid.
What is the SMILES notation for 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid?
The canonical SMILES for 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid is O=C(O)CC1c2ccc3c(c2)CN(CC3)C(=O)c2ccc(cc2)CCCCCCn2nnc3c(Cl)c1ccc32.
What is the InChIKey of 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid?
The InChIKey is YQRMRDAVSFFVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3/c32-29-25-12-13-27-30(29)33-34-36(27)15-4-2-1-3-5-20-6-8-22(9-7-20)31(39)35-16-14-21-10-11-23(17-24(21)19-35)26(25)18-28(37)38/h6-13,17,26H,1-5,14-16,18-19H2,(H,37,38).
What are the key properties of 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid?
2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid has a molecular weight of 543.07 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid is sourced from PubChem (CID 170383441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).