4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one

C44H65N7O3 — CID 71065962

IUPAC4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one
SMILESCC1(C)C[C@@H]2C3=C(c4ccoc4CN4CCOCC4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](c2[nH][nH]c(=O)c2CCN)C1
InChIInChI=1S/C44H65N7O3/c1-40(2)21-29-25(30(22-40)36-27(10-14-45)39(52)50-47-36)8-12-44(7)35(29)28(26-11-17-54-32(26)24-51-15-18-53-19-16-51)20-34-42(5)23-31-37(48-49-38(31)46)41(3,4)33(42)9-13-43(34,44)6/h11,17,25,29-30,33-34H,8-10,12-16,18-24,45H2,1-7H3,(H3,46,48,49)(H2,47,50,52)/t25-,29-,30+,33-,34?,42-,43+,44+/m0/s1
InChIKeyCHNDFEXDQCLERK-MAOCXDTDSA-N
MW740.05 g/mol
LogP7.30
Rot. Bonds6

About 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one

4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one (PubChem CID 71065962) has the molecular formula C44H65N7O3 and a molecular weight of 740.05 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one
PubChem CID71065962
Molecular FormulaC44H65N7O3
Molecular Weight740.05 g/mol
Exact Mass739.51
IUPAC Name4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one
SMILESCC1(C)C[C@@H]2C3=C(c4ccoc4CN4CCOCC4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](c2[nH][nH]c(=O)c2CCN)C1
InChIInChI=1S/C44H65N7O3/c1-40(2)21-29-25(30(22-40)36-27(10-14-45)39(52)50-47-36)8-12-44(7)35(29)28(26-11-17-54-32(26)24-51-15-18-53-19-16-51)20-34-42(5)23-31-37(48-49-38(31)46)41(3,4)33(42)9-13-43(34,44)6/h11,17,25,29-30,33-34H,8-10,12-16,18-24,45H2,1-7H3,(H3,46,48,49)(H2,47,50,52)/t25-,29-,30+,33-,34?,42-,43+,44+/m0/s1
InChIKeyCHNDFEXDQCLERK-MAOCXDTDSA-N
XLogP7.30
TPSA154.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.05
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one (CID 71065962) is 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one is CC1(C)C[C@@H]2C3=C(c4ccoc4CN4CCOCC4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](c2[nH][nH]c(=O)c2CCN)C1.
What is the InChIKey of 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is CHNDFEXDQCLERK-MAOCXDTDSA-N. The full InChI is InChI=1S/C44H65N7O3/c1-40(2)21-29-25(30(22-40)36-27(10-14-45)39(52)50-47-36)8-12-44(7)35(29)28(26-11-17-54-32(26)24-51-15-18-53-19-16-51)20-34-42(5)23-31-37(48-49-38(31)46)41(3,4)33(42)9-13-43(34,44)6/h11,17,25,29-30,33-34H,8-10,12-16,18-24,45H2,1-7H3,(H3,46,48,49)(H2,47,50,52)/t25-,29-,30+,33-,34?,42-,43+,44+/m0/s1.
What are the key properties of 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one?
4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 740.05 g/mol, XLogP of 7.30, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-[(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71065962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).