(10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C27H32N4O5 — CID 131891094

IUPAC(10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESO=C1CCCNC(=O)c2cncc(c2)Oc2cccc(c2)CO[C@H]2CCN(C(=O)C3CCC3)C[C@@H]2N1
InChIInChI=1S/C27H32N4O5/c32-25-8-3-10-29-26(33)20-13-22(15-28-14-20)36-21-7-1-4-18(12-21)17-35-24-9-11-31(16-23(24)30-25)27(34)19-5-2-6-19/h1,4,7,12-15,19,23-24H,2-3,5-6,8-11,16-17H2,(H,29,33)(H,30,32)/t23-,24-/m0/s1
InChIKeyPHNHIQNNVBUZNK-ZEQRLZLVSA-N
MW492.58 g/mol
LogP2.80
Rot. Bonds1

About (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131891094) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

Compound Name(10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
PubChem CID131891094
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name(10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESO=C1CCCNC(=O)c2cncc(c2)Oc2cccc(c2)CO[C@H]2CCN(C(=O)C3CCC3)C[C@@H]2N1
InChIInChI=1S/C27H32N4O5/c32-25-8-3-10-29-26(33)20-13-22(15-28-14-20)36-21-7-1-4-18(12-21)17-35-24-9-11-31(16-23(24)30-25)27(34)19-5-2-6-19/h1,4,7,12-15,19,23-24H,2-3,5-6,8-11,16-17H2,(H,29,33)(H,30,32)/t23-,24-/m0/s1
InChIKeyPHNHIQNNVBUZNK-ZEQRLZLVSA-N
XLogP2.80
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione with MolForge

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Related Compounds

(10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131936082
(10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131932648
(10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131918089
(10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131949580
(10S,15S)-25-methoxy-13-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131944109
(10S,15S)-25-methoxy-13-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131944722
(10R,15S)-24-(cyclopropylmethoxy)-13-(pyrazine-2-carbonyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131937856
(10S,15S)-25-methoxy-13-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131925912
(10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131929187
(10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131918559
N,N-dimethyl-4-[(10R,15S)-19-methyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-13-carbonyl]piperidine-1-carboxamide
CID 131945088
(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

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The IUPAC name of (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131891094) is (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.
What is the SMILES notation for (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The canonical SMILES for (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is O=C1CCCNC(=O)c2cncc(c2)Oc2cccc(c2)CO[C@H]2CCN(C(=O)C3CCC3)C[C@@H]2N1.
What is the InChIKey of (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The InChIKey is PHNHIQNNVBUZNK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H32N4O5/c32-25-8-3-10-29-26(33)20-13-22(15-28-14-20)36-21-7-1-4-18(12-21)17-35-24-9-11-31(16-23(24)30-25)27(34)19-5-2-6-19/h1,4,7,12-15,19,23-24H,2-3,5-6,8-11,16-17H2,(H,29,33)(H,30,32)/t23-,24-/m0/s1.
What are the key properties of (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
(10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 492.58 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-13-(cyclobutanecarbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131891094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).