(2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene

C25H21N3O3 — CID 91216070

IUPAC(2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene
SMILESCO[C@@H]1C(N=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3ccc4c5ccccc5n2c4c31
InChIInChI=1S/C25H21N3O3/c1-25-24(30-2)18(26-29)13-21(31-25)27-19-9-5-3-7-14(19)16-11-12-17-15-8-4-6-10-20(15)28(25)23(17)22(16)27/h3-12,18,21,24H,13H2,1-2H3/t18?,21-,24-,25+/m1/s1
InChIKeyXNOKCBKDPLXHOB-HLZXOHLHSA-N
MW411.46 g/mol
LogP5.66
Rot. Bonds2

About (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene

(2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene (PubChem CID 91216070) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene.

Molecular Properties

Compound Name(2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene
PubChem CID91216070
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name(2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene
SMILESCO[C@@H]1C(N=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3ccc4c5ccccc5n2c4c31
InChIInChI=1S/C25H21N3O3/c1-25-24(30-2)18(26-29)13-21(31-25)27-19-9-5-3-7-14(19)16-11-12-17-15-8-4-6-10-20(15)28(25)23(17)22(16)27/h3-12,18,21,24H,13H2,1-2H3/t18?,21-,24-,25+/m1/s1
InChIKeyXNOKCBKDPLXHOB-HLZXOHLHSA-N
XLogP5.66
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene with MolForge

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Related Compounds

3-methoxy-2-methyl-4-nitroso-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14(28),15,18,20(27),21,23,25-decaen-16-ol
CID 91096994
CID 172958194
CID 172958194
(2S,3S,4S,6R)-3-methoxy-2,4-dimethyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 59050372
(2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2,4-dimethyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 143163480
10-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaene-16,18-dione
CID 163115964
(2S,3S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 86306248
N-[(2S,3S,4R,6S)-3-methoxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
CID 122173125
(2R,3S,4S,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 162907952
(2R,6S)-4-[ethyl(methyl)amino]-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 10005937
N-(3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)acetamide
CID 15625654
(2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaen-16-one
CID 163567882
(2S,3R,4R,6R)-3-methoxy-2,23-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaen-16-one
CID 163567881

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene?
The IUPAC name of (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene (CID 91216070) is (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene.
What is the SMILES notation for (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene?
The canonical SMILES for (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene is CO[C@@H]1C(N=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3ccc4c5ccccc5n2c4c31.
What is the InChIKey of (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene?
The InChIKey is XNOKCBKDPLXHOB-HLZXOHLHSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-25-24(30-2)18(26-29)13-21(31-25)27-19-9-5-3-7-14(19)16-11-12-17-15-8-4-6-10-20(15)28(25)23(17)22(16)27/h3-12,18,21,24H,13H2,1-2H3/t18?,21-,24-,25+/m1/s1.
What are the key properties of (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene?
(2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene has a molecular weight of 411.46 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene is sourced from PubChem (CID 91216070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).