4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

C27H33N5O3 — CID 166636186

IUPAC4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(N3CCC(N4CCCC4)CC3)c2)CO1
InChIInChI=1S/C27H33N5O3/c33-27-28-8-3-13-34-23-4-5-25-24(17-23)26(30-29-25)20-14-19(18-35-27)15-22(16-20)32-11-6-21(7-12-32)31-9-1-2-10-31/h4-5,14-17,21H,1-3,6-13,18H2,(H,28,33)(H,29,30)
InChIKeyGTCHVUCUEOINMV-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.30
Rot. Bonds2

About 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (PubChem CID 166636186) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
PubChem CID166636186
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(N3CCC(N4CCCC4)CC3)c2)CO1
InChIInChI=1S/C27H33N5O3/c33-27-28-8-3-13-34-23-4-5-25-24(17-23)26(30-29-25)20-14-19(18-35-27)15-22(16-20)32-11-6-21(7-12-32)31-9-1-2-10-31/h4-5,14-17,21H,1-3,6-13,18H2,(H,28,33)(H,29,30)
InChIKeyGTCHVUCUEOINMV-UHFFFAOYSA-N
XLogP4.30
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The IUPAC name of 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (CID 166636186) is 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(N3CCC(N4CCCC4)CC3)c2)CO1.
What is the InChIKey of 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The InChIKey is GTCHVUCUEOINMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c33-27-28-8-3-13-34-23-4-5-25-24(17-23)26(30-29-25)20-14-19(18-35-27)15-22(16-20)32-11-6-21(7-12-32)31-9-1-2-10-31/h4-5,14-17,21H,1-3,6-13,18H2,(H,28,33)(H,29,30).
What are the key properties of 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one has a molecular weight of 475.59 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 166636186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).