10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one

C27H32N6O3S — CID 86299378

IUPAC10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
SMILESCN(C)C1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)C1
InChIInChI=1S/C27H32N6O3S/c1-32(2)20-9-12-33(16-20)27(35)19-6-7-23-21(14-19)30-25(34)22-17-37-26(31-22)18-8-11-29-24(15-18)28-10-4-3-5-13-36-23/h6-8,11,14-15,17,20H,3-5,9-10,12-13,16H2,1-2H3,(H,28,29)(H,30,34)
InChIKeyHKEMMHPRJDVAGX-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.21
Rot. Bonds2

About 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one

10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one (PubChem CID 86299378) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one.

Molecular Properties

Compound Name10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
PubChem CID86299378
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
SMILESCN(C)C1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)C1
InChIInChI=1S/C27H32N6O3S/c1-32(2)20-9-12-33(16-20)27(35)19-6-7-23-21(14-19)30-25(34)22-17-37-26(31-22)18-8-11-29-24(15-18)28-10-4-3-5-13-36-23/h6-8,11,14-15,17,20H,3-5,9-10,12-13,16H2,1-2H3,(H,28,29)(H,30,34)
InChIKeyHKEMMHPRJDVAGX-UHFFFAOYSA-N
XLogP4.21
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
The IUPAC name of 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one (CID 86299378) is 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one.
What is the SMILES notation for 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
The canonical SMILES for 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one is CN(C)C1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)C1.
What is the InChIKey of 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
The InChIKey is HKEMMHPRJDVAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-32(2)20-9-12-33(16-20)27(35)19-6-7-23-21(14-19)30-25(34)22-17-37-26(31-22)18-8-11-29-24(15-18)28-10-4-3-5-13-36-23/h6-8,11,14-15,17,20H,3-5,9-10,12-13,16H2,1-2H3,(H,28,29)(H,30,34).
What are the key properties of 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one has a molecular weight of 520.66 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(dimethylamino)pyrrolidine-1-carbonyl]-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one is sourced from PubChem (CID 86299378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).