(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

C33H39N5O7 — CID 131950255

IUPAC(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
SMILESCOCCCN1CC(=O)N[C@H]2CN(C(=O)c3cncnc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O
InChIInChI=1S/C33H39N5O7/c1-42-14-4-12-37-20-31(39)36-27-19-38(33(41)25-17-34-22-35-18-25)13-11-28(27)44-21-24-5-3-6-26(15-24)45-29-9-7-23(8-10-32(37)40)16-30(29)43-2/h3,5-7,9,15-18,22,27-28H,4,8,10-14,19-21H2,1-2H3,(H,36,39)/t27-,28+/m0/s1
InChIKeyLJHNTXSRQALBND-WUFINQPMSA-N
MW617.70 g/mol
LogP3.00
Rot. Bonds6

About (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (PubChem CID 131950255) has the molecular formula C33H39N5O7 and a molecular weight of 617.70 g/mol. Its IUPAC name is (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

Molecular Properties

Compound Name(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
PubChem CID131950255
Molecular FormulaC33H39N5O7
Molecular Weight617.70 g/mol
Exact Mass617.28
IUPAC Name(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
SMILESCOCCCN1CC(=O)N[C@H]2CN(C(=O)c3cncnc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O
InChIInChI=1S/C33H39N5O7/c1-42-14-4-12-37-20-31(39)36-27-19-38(33(41)25-17-34-22-35-18-25)13-11-28(27)44-21-24-5-3-6-26(15-24)45-29-9-7-23(8-10-32(37)40)16-30(29)43-2/h3,5-7,9,15-18,22,27-28H,4,8,10-14,19-21H2,1-2H3,(H,36,39)/t27-,28+/m0/s1
InChIKeyLJHNTXSRQALBND-WUFINQPMSA-N
XLogP3.00
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione with MolForge

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Related Compounds

2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile
CID 131947024
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(1-methyl-6-oxopyridazine-3-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131899882
(10R,15S)-13-(1,3-dimethylpyrazole-4-carbonyl)-25-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131898670
(10R,15S)-13-(2-cyclobutylacetyl)-25-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131910472
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131893512
(10S,15S)-12-benzoyl-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 165425474
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131924320
(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165421955
(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 165422378
(10R,15S)-13-(cyclobutanecarbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
CID 131903539
(10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridine-2-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
CID 131913065
(10R,15S)-13-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
CID 131897872

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
The IUPAC name of (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (CID 131950255) is (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.
What is the SMILES notation for (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
The canonical SMILES for (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cncnc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O.
What is the InChIKey of (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
The InChIKey is LJHNTXSRQALBND-WUFINQPMSA-N. The full InChI is InChI=1S/C33H39N5O7/c1-42-14-4-12-37-20-31(39)36-27-19-38(33(41)25-17-34-22-35-18-25)13-11-28(27)44-21-24-5-3-6-26(15-24)45-29-9-7-23(8-10-32(37)40)16-30(29)43-2/h3,5-7,9,15-18,22,27-28H,4,8,10-14,19-21H2,1-2H3,(H,36,39)/t27-,28+/m0/s1.
What are the key properties of (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione has a molecular weight of 617.70 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is sourced from PubChem (CID 131950255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).