23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

C26H29N5O3 — CID 166871455

IUPAC23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILESCC1CCNC(=O)c2ccc(c(N)c2)-c2ccnc(n2)Nc2ccc(OC3CC3)c(c2)COC1
InChIInChI=1S/C26H29N5O3/c1-16-8-10-28-25(32)17-2-6-21(22(27)13-17)23-9-11-29-26(31-23)30-19-3-7-24(34-20-4-5-20)18(12-19)15-33-14-16/h2-3,6-7,9,11-13,16,20H,4-5,8,10,14-15,27H2,1H3,(H,28,32)(H,29,30,31)
InChIKeyNUBOJBXWYJJZJJ-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.30
Rot. Bonds2

About 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (PubChem CID 166871455) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.

Molecular Properties

Compound Name23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
PubChem CID166871455
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILESCC1CCNC(=O)c2ccc(c(N)c2)-c2ccnc(n2)Nc2ccc(OC3CC3)c(c2)COC1
InChIInChI=1S/C26H29N5O3/c1-16-8-10-28-25(32)17-2-6-21(22(27)13-17)23-9-11-29-26(31-23)30-19-3-7-24(34-20-4-5-20)18(12-19)15-33-14-16/h2-3,6-7,9,11-13,16,20H,4-5,8,10,14-15,27H2,1H3,(H,28,32)(H,29,30,31)
InChIKeyNUBOJBXWYJJZJJ-UHFFFAOYSA-N
XLogP4.30
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one with MolForge

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Related Compounds

16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170004454
23-amino-11-ethoxy-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170002175
23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871845
(17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871395
23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170003045
11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
CID 166871565
24-amino-11-fluoro-14-oxa-5,7,19,23,27-pentazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
CID 170002905
23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
CID 170003454
11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871917
23-fluoro-11-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
CID 170004028
2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid
CID 167713265
(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16750290

Frequently Asked Questions

What is the IUPAC name of 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The IUPAC name of 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (CID 166871455) is 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.
What is the SMILES notation for 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The canonical SMILES for 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is CC1CCNC(=O)c2ccc(c(N)c2)-c2ccnc(n2)Nc2ccc(OC3CC3)c(c2)COC1.
What is the InChIKey of 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The InChIKey is NUBOJBXWYJJZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-16-8-10-28-25(32)17-2-6-21(22(27)13-17)23-9-11-29-26(31-23)30-19-3-7-24(34-20-4-5-20)18(12-19)15-33-14-16/h2-3,6-7,9,11-13,16,20H,4-5,8,10,14-15,27H2,1H3,(H,28,32)(H,29,30,31).
What are the key properties of 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one has a molecular weight of 459.55 g/mol, XLogP of 4.30, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is sourced from PubChem (CID 166871455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).